return to home page

III.G.11.

Comparison of polarizabilities for mPW1PW91/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 33.248 39.999 -6.752
C5H5N Pyridine 7.820 9.493 -1.673
CH3SCH3 Dimethyl sulfide 5.990 7.550 -1.560
CCl4 Carbon tetrachloride 8.492 10.002 -1.510
C6H14 Hexane 10.011 11.447 -1.436
C5H12 Pentane 8.365 9.579 -1.213
C3H6 Cyclopropane 4.547 5.640 -1.093
C2H2 Acetylene 2.422 3.487 -1.064
H2S Hydrogen sulfide 2.591 3.631 -1.040
CH3Br methyl bromide 4.581 5.610 -1.029
CH2F2 Methane, difluoro- 2.172 3.200 -1.028
CH3OCH3 Dimethyl ether 4.132 5.160 -1.027
C2H4 Ethylene 3.163 4.188 -1.025
CF2Cl2 difluorodichloromethane 5.349 6.370 -1.021
CH3Cl Methyl chloride 3.400 4.416 -1.016
CH3CH2OH Ethanol 4.099 5.112 -1.013
CH3CH2CH2CH3 Butane 6.688 7.688 -1.000
CFCl3 Trichloromonofluoromethane 6.933 7.931 -0.998
CH3CH2CH2CH3 Butane 6.736 7.688 -0.951
CF3Cl Methane, chlorotrifluoro- 3.796 4.740 -0.945
CH2CCH2 allene 4.808 5.690 -0.882
CH3COCH3 Acetone 5.230 6.096 -0.866
CH3NHCH3 Dimethylamine 4.630 5.447 -0.817
N(CH3)3 Trimethylamine 6.270 7.076 -0.805
HCl Hydrogen chloride 1.712 2.515 -0.802
C3H8 Propane 5.125 5.921 -0.797
CH3NH2 methyl amine 2.980 3.754 -0.774
C2H6 Ethane 3.488 4.226 -0.738
NO2 Nitrogen dioxide 2.180 2.910 -0.730
NH3 Ammonia 1.386 2.103 -0.717
HCOOH Formic acid 2.608 3.319 -0.712
C2H6 Ethane 3.536 4.226 -0.690
H2CO Formaldehyde 2.094 2.770 -0.676
N2O Nitrous oxide 2.331 2.998 -0.666
CH3OH Methyl alcohol 2.496 3.081 -0.585
CH3OH Methyl alcohol 2.496 3.081 -0.585
CH3CHO Acetaldehyde 3.700 4.278 -0.578
H2O Water 0.926 1.501 -0.575
CH4 Methane 1.956 2.448 -0.492
CF4 Carbon tetrafluoride 2.342 2.824 -0.482
CH3F Methyl fluoride 2.071 2.540 -0.469
CO2 Carbon dioxide 2.056 2.507 -0.451
O2 Oxygen diatomic 1.131 1.562 -0.431
HD Deuterium hydride 0.374 0.791 -0.416
NO Nitric oxide 1.283 1.698 -0.415
H2 Hydrogen diatomic 0.374 0.787 -0.413
D2 Deuterium diatomic 0.374 0.783 -0.409
CO Carbon monoxide 1.546 1.953 -0.407
O2 Oxygen diatomic 1.192 1.562 -0.370
N2 Nitrogen diatomic 1.403 1.710 -0.307
N2 Nitrogen diatomic 1.403 1.710 -0.307
CO Carbon monoxide 1.705 1.953 -0.248
SO2 Sulfur dioxide 3.047 3.219 -0.171
H2+ Hydrogen cation 0.306 0.469 -0.163