1 | 1 | Ar I | 7440-37-1 | Argon | 1 L.J. Site | | | | [Vrabec, 2001] | Rigid | | | |
143 | 2 | Ar II | 7440-37-1 | Argon | 1 L.J. Site | | | | [Vrabec, 2006] | Rigid | | | |
2 | 3 | Br2 I | 7726-95-6 | Bromine | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | | | |
152 | 4 | Br2 II | 7726-95-6 | Bromine | 2 L.J. Sites | | | | [Stöbener, 2016] | Rigid | | | |
151 | 5 | Br2 III | 7726-95-6 | Bromine | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | | | |
12 | 6 | Cl2 I | 7782-50-5 | Chlorine | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | | | |
164 | 7 | Cl2 II | 7782-50-5 | Chlorine | 2 L.J. Sites | | | | [Stöbener, 2016] | Rigid | | | |
163 | 8 | Cl2 III | 7782-50-5 | Chlorine | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | | | |
14 | 9 | F2 I | 7782-41-4 | Fluorine | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | | | |
166 | 10 | F2 II | 7782-41-4 | Fluorine | 2 L.J. Sites | | | | [Stöbener, 2016] | Rigid | | | |
165 | 11 | F2 III | 7782-41-4 | Fluorine | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | | | |
108 | 12 | HCl | 7647-01-0 | Hydrochloric acid | 1 L.J. Site | 2 Charges | | | [Huang, 2011] | Rigid | Chlorane | Muriatic acid | Hydronium chloride |
179 | 13 | H2 | 1333-74-0 | Hydrogen | 1 L.J. Site | | | | [Köster, 2018] | Rigid | | | |
180 | 14 | H2O | 7732-18-5 | Water | 1 L.J. Site | 3 Charges | | | [Huang, 2012] | Rigid | | | |
118 | 15 | H4N2 | 302-01-2 | Hydrazine | 2 L.J. Sites | 6 Charges | | | [Elts, 2012] | Rigid | Diamine | Diazane | Tetrahydridodinitrogen (N-N) |
15 | 16 | I2 | 7553-56-2 | Iodine | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | | | |
16 | 17 | Kr I | 7439-90-9 | Krypton | 1 L.J. Site | | | | [Vrabec, 2001] | Rigid | | | |
145 | 18 | Kr II | 7439-90-9 | Krypton | 1 L.J. Site | | | | [Vrabec, 2006] | Rigid | | | |
99 | 19 | NH3 I | 7664-41-7 | Ammonia | 1 L.J. Site | 4 Charges | | | [Eckl, 2008 B] | Rigid | Trihydridonitrogen | Nitrogen trihydride | Azane |
150 | 20 | NH3 II | 7664-41-7 | Ammonia | 4 L.J. Sites | 4 Charges | | | [Engin, 2011] | Flexible | | | |
82 | 21 | N2 I | 7727-37-9 | Nitrogen | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | | | |
168 | 22 | N2 II | 7727-37-9 | Nitrogen | 2 L.J. Sites | | | | [Stöbener, 2016] | Rigid | | | |
167 | 23 | N2 III | 7727-37-9 | Nitrogen | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | | | |
171 | 24 | N2O I | 10024-97-2 | Nitrous oxide | 2 L.J. Sites | | | 1 Quadrupole | [Kohns, 2017] | Rigid | Dinitrogen monoxide | Laughing gas | Hyponitrous oxide |
172 | 25 | N2O II | 10024-97-2 | Nitrous oxide | 3 L.J. Sites | | | 1 Quadrupole | [Kohns, 2017] | Rigid | Dinitrogen monoxide | Laughing gas | Hyponitrous oxide |
17 | 26 | Ne | 7440-01-9 | Neon | 1 L.J. Site | | | | [Vrabec, 2001] | Rigid | | | |
83 | 27 | O2 I | 7782-44-7 | Oxygen | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | | | |
170 | 28 | O2 II | 7782-44-7 | Oxygen | 2 L.J. Sites | | | | [Stöbener, 2016] | Rigid | | | |
169 | 29 | O2 III | 7782-44-7 | Oxygen | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | | | |
18 | 30 | SF6 | 2551-62-4 | Sulfur hexafluoride | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Hexafluorosulfane | Elagas | Esaflon |
100 | 31 | SO2 | 7446-09-5 | Sulfur dioxide | 3 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2008 C] | Rigid | Sulfurous anhydride | Sulfur(IV) oxide | |
19 | 32 | Xe I | 7440-63-3 | Xenon | 1 L.J. Site | | | | [Vrabec, 2001] | Rigid | | | |
146 | 33 | Xe II | 7440-63-3 | Xenon | 1 L.J. Site | | | | [Vrabec, 2006] | Rigid | | | |
37 | 34 | CBrClF2 | 353-59-3 | Bromochlorodifluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Halon1211 | BCF | Freon12B1 |
36 | 35 | CBrCl3 | 75-62-7 | Bromotrichloromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Carbon bromotrichloride | Monobromotrichloromethane | Trichlorobromomethane |
65 | 36 | CBrF3 (R13B1) | 75-63-8 | Bromotrifluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | BTM | Halon1301 | Freon13BI |
35 | 37 | CBr2F2 | 75-61-6 | Dibromodifluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Halon1202 | Difluorodibromomethane | Fluorocarbon12-B2 |
124 | 38 | CClN | 506-77-4 | Cyanogen chloride | 3 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Miroshnichenko, 2013] | Rigid | Carbononitridic chloride | Chlorocyanide | Chloroformonitrile |
107 | 39 | CCl2O | 75-44-5 | Phosgene | 4 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Huang, 2011] | Rigid | Carbonyl dichloride | Dichloroformaldehyde | Carbonyl chloride |
8 | 40 | CCl4 I | 56-23-5 | Carbon tetrachloride | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Tetrachloromethane | Halon104 | Freon10 |
142 | 41 | CCl4 II | 56-23-5 | Carbon tetrachloride | 5 L.J. Sites | 5 Charges | | | [Guevara-Carrion, 2016] | Rigid | Tetrachloromethane | Halon104 | Freon10 |
52 | 42 | CFCl3 (R11) | 75-69-4 | Trichloromonofluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Fluorochloroform | Freon11 | R11 |
58 | 43 | CF2Cl2 (R12) | 75-71-8 | Dichlorodifluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Halon122 | Freon12 | Difluorodichloromethane |
62 | 44 | CF3Cl (R13) | 75-72-9 | Chlorotrifluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Trifluoromethyl chloride | Freon13 | CFC13 |
9 | 45 | CF4 | 75-73-0 | Tetrafluoromethane | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Carbon tetrafluoride | Halon14 | R14 |
48 | 46 | CHBr3 | 75-25-2 | Bromoform | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Tribromomethane | Methenyl tribromide | Methenyl tribromide |
49 | 47 | CHCl2F | 75-43-4 | Dichlorofluoromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Halon112 | Freon21 | R21 |
50 | 48 | CHCl3 | 67-66-3 | Chloroform | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Trichloromethane | Freon20 | R20 |
70 | 49 | CHF2Cl (R22) | 75-45-6 | Difluorochloromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Freon12 | Halon122 | R12 |
71 | 50 | CHF3 (R23) | 75-46-7 | Fluoroform | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Trifluoromethane | Freon23 | R23 |
98 | 51 | CHN | 74-90-8 | Hydrogen cyanide | 2 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2008 C] | Rigid | Hydridonitridocarbon | Formonitrile | Methanenitrile |
42 | 52 | CH2BrCl | 74-97-5 | Bromochloromethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Halon1011 | Methyl chlorobromide | Chlorobromomethane |
40 | 53 | CH2Br2 I | 74-95-3 | Dibromomethane | 1 L.J. Site | | 1 Dipole | | [Stoll, 2003] | Rigid | Methyl dibromide | Methylene bromide | R30B2 |
41 | 54 | CH2Br2 II | 74-95-3 | Dibromomethane | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Methyl dibromide | Methylene bromide | R30B2 |
43 | 55 | CH2Cl2 | 75-09-2 | Methylene chloride | 1 L.J. Site | | 1 Dipole | | [Stoll, 2003] | Rigid | Dichloromethane | Freon30 | R30 |
72 | 56 | CH2F2 (R32) | 75-10-5 | Difluoromethane | 1 L.J. Site | | 1 Dipole | | [Stoll, 2003] | Rigid | Methylene difluoride | Freon32 | R32 |
44 | 57 | CH2I2 | 75-11-6 | Methylene iodide | 1 L.J. Site | | 1 Dipole | | [Stoll, 2003] | Rigid | Diiodomethane | Methylene diiodide | Dijodmethan |
94 | 58 | CH2O | 50-00-0 | Formaldehyde | 2 L.J. Sites | | 1 Dipole | | [Eckl, 2008 C] | Rigid | Methanal | Methyl aldehyde | Methylene glycol |
85 | 59 | CH2O2 | 64-18-6 | Formic acid | 3 L.J. Sites | 4 Charges | | | [Schnabel, 2007 B] | Rigid | Methanoic acid | Hydrogen carboxylic acid | Metacarbonoic acid |
45 | 60 | CH3Br | 74-83-9 | Methyl bromide | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Bromomethane | Methyl bromide | Halon1001 |
46 | 61 | CH3Cl | 74-87-3 | Methyl chloride | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Chloromethane | Methyl chloride | R40 |
73 | 62 | CH3F (R41) | 593-53-3 | Methyl fluoride | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Fluoromethane | Freon41 | R41 |
47 | 63 | CH3I | 74-88-4 | Methyl iodide | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Iodomethane | Halon10001 | Methyl iodine |
95 | 64 | CH3NO2 | 75-52-5 | Nitromethane | 4 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2008 C] | Rigid | Nitrocarbol | | |
10 | 65 | CH4 I | 74-82-8 | Methane | 1 L.J. Site | | | | [Vrabec, 2001] | Rigid | Carbon tetrahydride | Hydrogen carbide | Marsh gas |
144 | 66 | CH4 II | 74-82-8 | Methane | 1 L.J. Site | | | | [Vrabec, 2006] | Rigid | Carbon tetrahydride | Hydrogen carbide | Marsh gas |
86 | 67 | CH4O | 67-56-1 | Methyl alcohol | 2 L.J. Sites | 3 Charges | | | [Schnabel, 2007 A] | Rigid | Methanol | Methyl hydroxide | Methyl hydrate |
97 | 68 | CH5N | 74-89-5 | Methylamine | 2 L.J. Sites | 4 Charges | | | [Schnabel, 2008] | Rigid | Methanamine | Aminomethane | Monomethylamine |
117 | 69 | CH6N2 | 60-34-4 | Monomethylhydrazine | 3 L.J. Sites | 3 Charges | | | [Elts, 2012] | Rigid | Methylhydrazine | MMH | |
51 | 70 | CO I | 630-08-0 | Carbon monoxide | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Carbonous oxide | Carbonyl | Flue gas |
80 | 71 | CO II | 630-08-0 | Carbon monoxide | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Carbonous oxide | Carbonyl | Flue gas |
81 | 72 | CO2 I | 124-38-9 | Carbon dioxide | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Carbonic oxide | Carbon oxide | Carbonic anhydride |
102 | 73 | CO2 II | 124-38-9 | Carbon dioxide | 3 L.J. Sites | | | 1 Quadrupole | [Merker, 2010] | Rigid | Carbonic oxide | Carbon oxide | Carbonic anhydride |
13 | 74 | CS2 | 75-15-0 | Carbon disulfide | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Methanedithione | Carbon bisulfide | Carbon sulfide |
39 | 75 | C2BrF3 | 598-73-2 | Bromotrifluoroethylene | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Trifluorovinylbromide | | |
20 | 76 | C2Br2F4 | 124-73-2 | 1,2-Dibromotetrafluoroethane | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Dibromotetrafluoroethane | R114B2 | Halon2402 |
21 | 77 | C2ClF3 | 79-38-9 | Chlorotrifluoroethene | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | 1-Chloro-1,2,2-trifluoroethene | Chlorotrifluoroethylene | R1113 |
57 | 78 | C2ClF5 (R115) | 76-15-3 | Pentafluoroethyl chloride | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Chloropentafluoroethane | Perfluoroethyl chloride | Freon 115 |
56 | 79 | C2Cl2F4 (R114) | 76-14-2 | 1,2-Dichloro-1,1,2,2-tetrafluoro-ethane | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | cryofluorane | Freon114 | Halon242 |
55 | 80 | C2Cl3F3 (R113) | 76-13-1 | 1,1,2-Trichloro-1,2,2-trifluoro-ethane | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Freon113 | CFC113 | FreonTF |
74 | 81 | C2Cl4 I | 127-18-4 | Tetrachloroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Tetrachloroethene | Perchloroethylene | PCE |
153 | 82 | C2Cl4 II | 127-18-4 | Tetrachloroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Tetrachloroethene | Perchloroethylene | PCE |
154 | 83 | C2Cl4 III | 127-18-4 | Tetrachloroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Tetrachloroethene | Perchloroethylene | PCE |
54 | 84 | C2Cl4F2 (R112a) | 76-11-9 | 1,1,1,2-Tetrachloro-2,2-difluoroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | FreonBU | Halocarbon112a | CFC112a |
75 | 85 | C2F4 I | 116-14-3 | Tetrafluoroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | tetrafluoroethene | perfluoroethylene | TFE |
155 | 86 | C2F4 II | 116-14-3 | Tetrafluoroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | tetrafluoroethene | perfluoroethylene | TFE |
156 | 87 | C2F4 III | 116-14-3 | Tetrafluoroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | tetrafluoroethene | perfluoroethylene | TFE |
76 | 88 | C2F6 | 76-16-4 | Perfluoroethane | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Hexafluoroethane | Halon2600 | R116 |
38 | 89 | C2HBrClF3 | 151-67-7 | Halothane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Freon123B1 | Narcotann | Halothane |
59 | 90 | C2HClF3 (R123) | 306-83-2 | 2,2-Dichloro-1,1,1-trifluoro-ethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Dichlorotrifluoromethylmethane | Freon123 | Dichlorotrifluoroethane |
53 | 91 | C2HClF2 (R1122) | 359-10-4 | 2-Chloro-1,1-difluoroethylene | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Difluoromonochlorethane | Freon1122 | FC1122 |
60 | 92 | C2HClF4 (R124) | 2837-89-0 | 2-Chloro-1,1,1,2-tetrafluoro-ethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | | | |
34 | 93 | C2HCl3 | 79-01-6 | Trichloroethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Acetylene Trichloride | Trethylene | TCE |
61 | 94 | C2HF5 (R125) | 354-33-6 | Pentafluoroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Freon125 | 1,1,1,2,2-Pentafluoroethane | FC125 |
3 | 95 | C2H2 I | 74-86-2 | Acetylene | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Ethyne | Ethine | Narcylen |
157 | 96 | C2H2 II | 74-86-2 | Acetylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Ethyne | Ethine | Narcylen |
158 | 97 | C2H2 III | 74-86-2 | Acetylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Ethyne | Ethine | Narcylen |
22 | 98 | C2H2Cl3F | 27154-33-2 | Trichlorofluoroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Hydrochlorofluorocarbon-131 | HCFC-131 | Fluorotrichloroethane |
77 | 99 | C2H2Cl4 I | 630-20-6 | 1,1,1,2-Tetrachloroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | R130a | | |
23 | 100 | C2H2Cl4 II | 630-20-6 | 1,1,1,2-Tetrachloroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | R130a | | |
24 | 101 | C2H2F2 | 75-38-7 | 1,1-Difluoroethene | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Vinylidene difluoride | Freon1132A | R1132a |
63 | 102 | C2H2F4 (R134) | 359-35-3 | 1,1,2,2-Tetrafluoroethane | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | Dihydroperfluoroethane | Freon134 | 1,1,2,2-tetrafluoro-Ethane |
64 | 103 | C2H2F4 (R134a) | 811-97-2 | Norflurane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | 1,1,1,2-Tetrafluoroethane | Forane134a | R134a |
25 | 104 | C2H3Cl | 75-01-4 | Vinyl chloride | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Chloroethene | Chloroethylene | R1140 |
67 | 105 | C2H3ClF3 (R142b) | 75-68-3 | 1-Chloro-1,1-difluoro-ethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | 1-Chloro-1,1-difluoroethane | Chlorodifluoroethane | Freon142b |
27 | 106 | C2H3Cl3 | 79-00-5 | 1,1,2-Trichloroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | vinyl trichloride | beta-trichloroethane | 1,1,2-TCA |
26 | 107 | C2H3Cl3 | 71-55-6 | Methylchloroform | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | 1,1,1-trichloroethane | 1,1,1-TCA | R140a |
66 | 108 | C2H3Cl2F (R141b) | 1717-00-6 | 1,1-Dichloro-1-fluoroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Dichlorofluoroethane | HCFC141b | |
28 | 109 | C2H3F | 75-02-5 | Vinyl fluoride | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Fluoroethene | Fluoroethylene | R1141 |
68 | 110 | C2H3F3 (R143a) | 420-46-2 | 1,1,1-Trifluoro-ethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | 1,1,1-Trifluoroethane | Methylfluoroform | HFC143a |
88 | 111 | C2H3N I | 75-05-8 | Acetonitrile | 3 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2008 C] | Rigid | Ethanenitrile | Methanecarbonitrile | Methyl cyanide |
121 | 112 | C2H3N II | 75-05-8 | Acetonitrile | 3 L.J. Sites | | 1 Dipole | | [Deublein, 2013] | Rigid | Ethanenitrile | Methanecarbonitrile | Methyl cyanide |
122 | 113 | C2H3N III | 75-05-8 | Acetonitrile | 3 L.J. Sites | | 1 Dipole | | [Deublein, 2013] | Rigid | Ethanenitrile | Methanecarbonitrile | Methyl cyanide |
4 | 114 | C2H4 I | 74-85-1 | Ethylene | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Ethene | Acetene | Bicarburretted hydrogen |
159 | 115 | C2H4 II | 74-85-1 | Ethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Ethene | Acetene | Bicarburretted hydrogen |
160 | 116 | C2H4 III | 74-85-1 | Ethylene | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Ethene | Acetene | Bicarburretted hydrogen |
29 | 117 | C2H4Br2 | 106-93-4 | Ethylene dibromide | 2 L.J. Sites | | | 1 Quadrupole | [Stoll, 2003] | Rigid | 1,2-Dibromoethane | Ethylene bromide | Glycol bromide |
30 | 118 | C2H4Br3 | 557-91-5 | 1,1-Dibromoethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | | | |
31 | 119 | C2H4Cl2 | 75-34-3 | 1,1-Dichloroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | ethylidene chloride | CFC150a | 1,1-DCA |
69 | 120 | C2H4F2 (R152a) | 75-37-6 | 1,1-Difluoro-ethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Ethylidene difluoride | 1,1-Difluoroethane | Freon152a |
89 | 121 | C2H4O | 75-21-8 | Ethylene oxide | 3 L.J. Sites | | 1 Dipole | | [Eckl, 2008 A] | Rigid | oxirane | 1,2-Epoxy ethane | oxacyclopropane |
32 | 122 | C2H5Br | 74-96-4 | Ethyl bromide | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Bromoethane | Monobromoethane | |
33 | 123 | C2H5F | 353-36-6 | Fluoroethane | 2 L.J. Sites | | 1 Dipole | | [Stoll, 2003] | Rigid | Ethyl fluoride | Monofluoroethane | R161 |
5 | 124 | C2H6 I | 74-84-0 | Ethane | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Dicarbane | | |
78 | 125 | C2H6 II | 74-84-0 | Ethane | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Dicarbane | | |
162 | 126 | C2H6 III | 74-84-0 | Ethane | 2 L.J. Sites | | | | [Stöbener, 2016] | Rigid | Dicarbane | | |
161 | 127 | C2H6 IV | 74-84-0 | Ethane | 2 L.J. Sites | | | 1 Quadrupole | [Stöbener, 2016] | Rigid | Dicarbane | | |
96 | 128 | C2H6O | 115-10-6 | Dimethyl ether | 3 L.J. Sites | | 1 Dipole | | [Eckl, 2008 C] | Rigid | Methoxymethane | Dimethyl oxide | Mether |
84 | 129 | C2H6O | 64-17-5 | Ethanol | 3 L.J. Sites | 3 Charges | | | [Schnabel, 2005] | Rigid | ethyl hydroxide | hydroxyethane | methylcarbinol |
111 | 130 | C2H6O2 | 107-21-1 | Ethylene glycol | 4 L.J. Sites | 6 Charges | | | [Huang, 2012] | Rigid | Ethane-1,2-diol | Ethylene alcohol | Monoethylene glycol |
90 | 131 | C2H6S | 75-18-3 | Dimethyl sulfide | 3 L.J. Sites | | 1 Dipole | 2 Quadrupoles | [Eckl, 2008 C] | Rigid | Methylsulfanylmethane | Methylthiomethane | |
148 | 132 | C2H7N | 124-40-3 | Dimethylamin | 3 L.J. Sites | 4 Charges | | | [Schnabel, 2008] | Rigid | N-Methylmethanamine | | |
112 | 133 | C2H8N2 | 57-14-7 | 1,1-Dimethylhydrazine | 4 L.J. Sites | 3 Charges | | | [Elts, 2012] | Rigid | Dimazine | | |
123 | 134 | C2N2 | 460-19-5 | Cyanogen | 4 L.J. Sites | | | 1 Quadrupole | [Miroshnichenko, 2013] | Rigid | Oxalonitrile | Ethanedinitrile | Oxalyl cyanide |
87 | 135 | C3HF7 (R227ea) | 431-89-0 | 1,1,1,2,3,3,3-Heptafluoro-propane | 10 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2007] | Rigid | | | |
6 | 136 | C3H4 | 463-49-0 | Propadiene | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Propa-1,2-diene | Allene | |
79 | 137 | C3H4 | 74-99-7 | Propyne | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Methylacetylene | Methyl acetylene | Allylene |
7 | 138 | C3H6 | 115-07-1 | Propylene | 2 L.J. Sites | | | 1 Quadrupole | [Vrabec, 2001] | Rigid | Propene | Methylethylene | R1270 |
134 | 139 | C3H6 | 75-19-4 | Cyclopropane | 3 L.J. Sites | | | | [Muñoz-Muñoz, 2015] | Rigid | | | |
147 | 140 | C3H6O | 67-64-1 | Acetone | 4 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Windmann, 2013] | Rigid | Propan-2-one | Dimethyl carbonyl | Dimethyl formaldehyde |
176 | 141 | C3H8O | 67-63-0 | Isopropyl alcohol | 4 L.J. Sites | 3 Charges | | | [Muñoz-Muñoz, 2018] | Rigid | IPA | Propan-2-ol | 2-Propanol |
185 | 142 | C3H8O2 | 109-87-5 | Methylal | 5 L.J. Sites | 5 Charges | | | [Kulkarni, 2020] | Flexible | Dimethoxymethan | Polyoxymethylendimethylether | OME1 |
113 | 143 | C4F10 | 355-25-9 | Perfluorobutane | 14 L.J. Sites | 14 Charges | | | [Köster, 2012] | Rigid | Decafluorobutane | DFB | R610 |
92 | 144 | C4H4S | 110-02-1 | Thiophene | 5 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2008 C] | Rigid | Thiofuran | Thiacyclopentadiene | Thiole |
135 | 145 | C4H8 | 287-23-0 | Cyclobutane | 4 L.J. Sites | | | | [Muñoz-Muñoz, 2015] | Rigid | Tetramethylene | | |
91 | 146 | C4H10 | 75-28-5 | Isobutane | 4 L.J. Sites | | 1 Dipole | 1 Quadrupole | [Eckl, 2008 C] | Rigid | 2-methylpropane | | |
186 | 147 | C4H10O3 | 628-90-0 | Polyoxymethylendimethylether 2 | 7 L.J. Sites | 7 Charges | | | [Kulkarni, 2020] | Flexible | - | - | OME2 |
136 | 148 | C5H10 I | 287-92-3 | Cyclopentane | 5 L.J. Sites | | | | [Muñoz-Muñoz, 2015] | Rigid | pentamethylene | | |
137 | 149 | C5H10 II | 287-92-3 | Cyclopentane | 5 L.J. Sites | | | | [Muñoz-Muñoz, 2015] | Rigid | pentamethylene | | |
187 | 150 | C5H6O3 | 13353-03-2 | Polyoxymethylendimethylether 3 | 9 L.J. Sites | 9 Charges | | | [Kulkarni, 2020] | Flexible | | | OME3 |
103 | 151 | C6H4Cl2 | 95-50-1 | ortho-Dichlorobenzene | 8 L.J. Sites | | 1 Dipole | 4 Quadrupoles | [Huang, 2011] | Rigid | 1,2-Dichlorobenzene | o-Dichlorobenzene | o-Dichlorobenzol |
104 | 152 | C6H5Cl | 108-90-7 | Chlorobenzene | 7 L.J. Sites | | 1 Dipole | 5 Quadrupoles | [Huang, 2011] | Rigid | Phenyl chloride | Chlorobenzol | monochlorobenzene |
105 | 153 | C6H6 I | 71-43-2 | Benzene | 6 L.J. Sites | | | 6 Quadrupoles | [Huang, 2011] | Rigid | Benzol | Annulene | |
140 | 154 | C6H6 II | 71-43-2 | Benzene | 6 L.J. Sites | | | 6 Quadrupoles | [Guevara-Carrion, 2016] | Rigid | Benzol | Annulene | |
175 | 155 | C6H6O | 108-95-2 | Phenol | 7 L.J. Sites | 3 Charges | | | [Muñoz-Muñoz, 2017] | Rigid | Benzenol | Phenylic acid | Hydroxybenzene |
173 | 156 | C6H7N | 62-53-3 | Aniline | 7 L.J. Sites | 4 Charges | | | [Muñoz-Muñoz, 2017] | Rigid | Benzenamine | Phenylamine | Aminobenzene |
114 | 157 | C6H10O | 108-94-1 | Cyclohexanone | 7 L.J. Sites | | 1 Dipole | | [Merker, 2012] | Rigid | pimelic ketone | hexanon | Hydrol-O |
93 | 158 | C6H12 I | 110-82-7 | Cyclohexane | 6 L.J. Sites | | | 1 Quadrupole | [Eckl, 2008 C] | Rigid | Hexanaphthene | | |
115 | 159 | C6H12 II | 110-82-7 | Cyclohexane | 6 L.J. Sites | | | | [Merker, 2012] | Rigid | Hexanaphthene | | |
139 | 160 | C6H12 III | 110-82-7 | Cyclohexane | 6 L.J. Sites | | | | [Muñoz-Muñoz, 2015] | Rigid | Hexanaphthene | | |
138 | 161 | C6H12 IV | 110-82-7 | Cyclohexane | 6 L.J. Sites | | | | [Muñoz-Muñoz, 2015] | Rigid | Hexanaphthene | | |
101 | 162 | C6H12O | 108-93-0 | Cyclohexanol | 7 L.J. Sites | 3 Charges | | | [Merker, 2009] | Rigid | hydrophenol | Hydralin | hydroxycyclohexane |
174 | 163 | C6H13N | 108-91-8 | Cyclohexylamine | 7 L.J. Sites | 4 Charges | | | [Muñoz-Muñoz, 2017] | Rigid | Aminocyclohexane | Hexahydrobenzenamine | |
188 | 164 | C6H14O5 | 13352-75-5 | Polyoxymethylendimethylether 4 | 11 L.J. Sites | 11 Charges | | | [Kulkarni, 2020] | Flexible | | | OME4 |
178 | 165 | C6H18OSi2 | 107-46-0 | Hexamethyldisiloxane | 9 L.J. Sites | 3 Charges | | | [Thol, 2016 B] | Rigid | Bis(trimethylsilyl) ether | Bis(trimethylsilyl) oxide | |
106 | 166 | C7H8 I | 108-88-3 | Toluene | 7 L.J. Sites | | 1 Dipole | 5 Quadrupoles | [Huang, 2011] | Rigid | Methyl benzene | Anisen | Phenyl methane |
141 | 167 | C7H8 II | 108-88-3 | Toluene | 7 L.J. Sites | | | 6 Quadrupoles | [Guevara-Carrion, 2016] | Rigid | Methyl benzene | Anisen | Phenyl methane |
189 | 168 | C7H16O6 | 13352-76-6 | Polyoxymethylendimethylether 5 | 13 L.J. Sites | 13 Charges | | | [Kulkarni, 2020] | Flexible | | | OME5 |
177 | 169 | C8H24O4Si4 | 556-67-2 | Octamethylcyclotetrasiloxane | 16 L.J. Sites | 8 Charges | | | [Thol, 2016 A] | Rigid | OMCTS | D4 | |