Table 1.

Gas-phase dipole moments (D) of selected organic compounds in the 353 molecule set. About two per functional groups are chosen. MM: continuum polarizable model. QM:B3LYP/cc-pVTZ. EXPT: Experimental values from the CRC Handbook of Chemistry and Physics, 87^th.

Compound	MM	QM	EXPT
propane	0.06	0.09	0.08
2-methyl-1,3-butadiene	0.23	0.26	0.25
propyne	0.76	0.8	0.78
1-butyne	0.77	0.77	0.78
1-hexyne	0.93	0.93	0.83
toluene	0.32	0.36	0.38
ethylbenzene	0.30	0.35	0.59
fluoromethane	1.54	1.71	1.86
chlorofluoromethane	1.72	1.72	1.82
chloromethane	1.87	1.94	1.9
dichloromethane	1.66	1.67	1.6
bromomethane	1.89	1.92	1.82
dibromomethane	1.58	1.52	1.43
methanol	1.39	1.57	1.7
ethanol	1.35	1.49	1.69
phenol	1.24	1.28	1.22
diethyl ether	0.95	0.99	1.15
diisopropyl ether	1.04	1.11	1.13
acetaldehyde	2.44	2.55	2.75
propanal	2.63	2.69	2.72
acetone	2.68	2.82	2.88
acetic acid	1.67	1.7	1.7
methyl formate	3.94	4.08	1.77
ethyl formate	4.03	4.16	1.93
ethyl acetate	1.95	2.04	1.78
methylamine	1.1	1.26	1.31
ethylamine	1.1	1.22	1.22
propylamine	1.06	1.16	1.17
diethylamine	0.78	0.81	0.92
pyridine	2.14	2.15	2.21
2-methylpyridine	1.88	1.86	1.85
4-methylpyridine	2.61	2.63	2.7
acetonitrile	3.81	3.92	3.92
nitroethane	3.38	3.59	3.23
1-nitropropane	3.62	3.76	3.66
2-nitropropane	3.44	3.64	3.73
N-methylformamide	4.04	4.08	3.83
acetamide	3.63	3.77	3.68
dimethyl sulfide	1.51	1.57	1.55
diethyl sulfide	1.49	1.59	1.54