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III.G.11.

Comparison of polarizabilities for PBEPBE/6-311+G(3df,2p)

species name calculated experimental difference
CH2F2 Methane, difluoro- 2.709 3.200 -0.491
H Hydrogen atom 0.298 0.667 -0.368
HD Deuterium hydride 0.619 0.791 -0.171
H2 Hydrogen diatomic 0.619 0.787 -0.168
H2O Water 1.335 1.501 -0.166
D2 Deuterium diatomic 0.619 0.783 -0.164
NO2 Nitrogen dioxide 2.773 2.910 -0.137
C3H6 Cyclopropane 5.506 5.640 -0.134
H2S Hydrogen sulfide 3.497 3.631 -0.134
H2CO Formaldehyde 2.653 2.770 -0.117
N2O Nitrous oxide 2.894 2.998 -0.104
CH3SCH3 Dimethyl sulfide 7.450 7.550 -0.100
Cl Chlorine atom 2.087 2.180 -0.093
O Oxygen atom 0.712 0.802 -0.090
F Fluorine atom 0.475 0.557 -0.082
C2H4 Ethylene 4.113 4.188 -0.075
NH3 Ammonia 2.044 2.103 -0.059
HCl Hydrogen chloride 2.461 2.515 -0.054
O2 Oxygen diatomic 1.513 1.562 -0.049
C2H2 Acetylene 3.456 3.487 -0.031
Br Bromine atom 3.020 3.050 -0.030
N Nitrogen atom 1.088 1.100 -0.012
CH3CH2OH Ethanol 5.101 5.112 -0.011
CH3OCH3 Dimethyl ether 5.160 5.160 0.000
N Nitrogen atom 1.103 1.100 0.003
CH3F Methyl fluoride 2.548 2.540 0.009
NO Nitric oxide 1.708 1.698 0.009
CO Carbon monoxide 2.004 1.953 0.051
CH4 Methane 2.499 2.448 0.051
N2 Nitrogen diatomic 1.782 1.710 0.072
N2 Nitrogen diatomic 1.782 1.710 0.072
CO2 Carbon dioxide 2.585 2.507 0.078
C2H6 Ethane 4.317 4.226 0.091
CH3OH Methyl alcohol 3.184 3.081 0.103
CF3Cl Methane, chlorotrifluoro- 4.861 4.740 0.121
CH3NH2 methyl amine 3.878 3.754 0.124
HCOOH Formic acid 3.465 3.319 0.146
C5H5N Pyridine 9.648 9.493 0.155
CF4 Carbon tetrafluoride 2.995 2.824 0.170
C6H5F Fluorobenzene 10.497 10.200 0.297
C3H8 Propane 6.226 5.921 0.304
CH3NHCH3 Dimethylamine 5.875 5.447 0.428
CH3CHO Acetaldehyde 4.707 4.278 0.429
CH2CCH2 allene 6.129 5.690 0.439
CF2Cl2 difluorodichloromethane 6.822 6.370 0.451
CH3CH2CH2CH3 Butane 8.143 7.688 0.455
CH3COCH3 Acetone 6.565 6.096 0.469
C5H12 Pentane 10.071 9.579 0.493
C6H14 Hexane 12.023 11.447 0.576
SO2 Sulfur dioxide 3.856 3.219 0.638
CCl4 Carbon tetrachloride 10.770 10.002 0.768
CFCl3 Trichloromonofluoromethane 8.803 7.931 0.872
N(CH3)3 Trimethylamine 7.965 7.076 0.889