Molecular Models

MST	ID	Substance	CAS-No	Name	Lennard-Jones	Charge	Dipole	Quadrupole	References	Type	Retained name 1	Retained name 2	Retained name 3
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MST	ID	Substance	CAS-No	Name	Lennard-Jones	Charge	Dipole	Quadrupole	References	Type	Retained name 1	Retained name 2	Retained name 3
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

MolMod Database