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III.G.11.

Comparison of polarizabilities for PBEPBE/3-21G*

species name calculated experimental difference
NaLi lithium sodium 34.147 39.999 -5.852
C6H5F Fluorobenzene 7.668 10.200 -2.532
CCl4 Carbon tetrachloride 7.532 10.002 -2.470
C5H5N Pyridine 7.030 9.493 -2.463
CH3SCH3 Dimethyl sulfide 5.387 7.550 -2.163
CH3Br methyl bromide 3.615 5.610 -1.995
C6H14 Hexane 9.479 11.447 -1.968
CFCl3 Trichloromonofluoromethane 6.017 7.931 -1.914
CF2Cl2 difluorodichloromethane 4.469 6.370 -1.902
CF3Cl Methane, chlorotrifluoro- 2.957 4.740 -1.783
C5H12 Pentane 7.894 9.579 -1.684
H2S Hydrogen sulfide 2.049 3.631 -1.582
C2H2 Acetylene 1.906 3.487 -1.581
CH3Cl Methyl chloride 2.870 4.416 -1.545
CH2F2 Methane, difluoro- 1.724 3.200 -1.476
CH2CCH2 allene 4.225 5.690 -1.465
C3H6 Cyclopropane 4.187 5.640 -1.453
C2H4 Ethylene 2.742 4.188 -1.446
CH3CH2CH2CH3 Butane 6.280 7.688 -1.408
CH3CH2CH2CH3 Butane 6.331 7.688 -1.357
CH3OCH3 Dimethyl ether 3.826 5.160 -1.334
CH3CH2OH Ethanol 3.793 5.112 -1.319
HCl Hydrogen chloride 1.199 2.515 -1.316
CH3COCH3 Acetone 4.801 6.096 -1.295
NO2 Nitrogen dioxide 1.641 2.910 -1.269
CF4 Carbon tetrafluoride 1.572 2.824 -1.252
N2O Nitrous oxide 1.787 2.998 -1.211
N(CH3)3 Trimethylamine 5.865 7.076 -1.211
CH3NHCH3 Dimethylamine 4.292 5.447 -1.155
C3H8 Propane 4.786 5.921 -1.135
HCOOH Formic acid 2.196 3.319 -1.123
CH3NH2 methyl amine 2.666 3.754 -1.087
NH3 Ammonia 1.031 2.103 -1.072
C2H6 Ethane 3.195 4.226 -1.031
H2CO Formaldehyde 1.766 2.770 -1.003
C2H6 Ethane 3.264 4.226 -0.963
CH3CHO Acetaldehyde 3.335 4.278 -0.943
CO2 Carbon dioxide 1.588 2.507 -0.920
CH3OH Methyl alcohol 2.229 3.081 -0.852
CH3OH Methyl alcohol 2.229 3.081 -0.851
H2O Water 0.657 1.501 -0.844
NO Nitric oxide 0.894 1.698 -0.804
CH3F Methyl fluoride 1.757 2.540 -0.783
O2 Oxygen diatomic 0.791 1.562 -0.771
SO2 Sulfur dioxide 2.500 3.219 -0.718
CH4 Methane 1.736 2.448 -0.712
CO Carbon monoxide 1.270 1.953 -0.683
N2 Nitrogen diatomic 1.039 1.710 -0.671
CO Carbon monoxide 1.577 1.953 -0.376