return to home page

III.G.11.

Comparison of polarizabilities for HF/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 36.353 39.999 -3.647
CCl4 Carbon tetrachloride 8.090 10.002 -1.912
CH3SCH3 Dimethyl sulfide 6.086 7.550 -1.464
C6H14 Hexane 10.008 11.447 -1.440
CFCl3 Trichloromonofluoromethane 6.537 7.931 -1.394
CFCl3 Trichloromonofluoromethane 6.537 7.931 -1.394
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
CH3Br methyl bromide 4.327 5.610 -1.283
CF3Cl Methane, chlorotrifluoro- 3.527 4.740 -1.213
CF3Cl Methane, chlorotrifluoro- 3.527 4.740 -1.213
C5H12 Pentane 8.386 9.579 -1.192
CH2F2 Methane, difluoro- 2.024 3.200 -1.176
CH2F2 Methane, difluoro- 2.024 3.200 -1.176
CH3Cl Methyl chloride 3.254 4.416 -1.162
CH3Cl Methyl chloride 3.254 4.416 -1.162
H2S Hydrogen sulfide 2.481 3.631 -1.150
H2S Hydrogen sulfide 2.481 3.631 -1.150
CH3OCH3 Dimethyl ether 4.043 5.160 -1.116
CH3OCH3 Dimethyl ether 4.044 5.160 -1.116
CH3CH2OH Ethanol 4.050 5.112 -1.062
CH3CH2OH Ethanol 4.051 5.112 -1.062
HCl Hydrogen chloride 1.470 2.515 -1.045
C5H5N Pyridine 8.517 9.493 -0.976
C5H5N Pyridine 8.517 9.493 -0.976
C6H5F Fluorobenzene 9.235 10.200 -0.965
CH3CH2CH2CH3 Butane 6.736 7.688 -0.952
Ar Argon atom 0.722 1.664 -0.942
C3H6 Cyclopropane 4.705 5.640 -0.935
C3H6 Cyclopropane 4.705 5.640 -0.935
CH3CH2CH2CH3 Butane 6.770 7.688 -0.918
CH3CH2CH2CH3 Butane 6.770 7.688 -0.918
CH3COCH3 Acetone 5.279 6.096 -0.818
CH3COCH3 Acetone 5.279 6.096 -0.818
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
C2H2 Acetylene 2.726 3.487 -0.761
C3H8 Propane 5.164 5.921 -0.757
C3H8 Propane 5.164 5.921 -0.757
HCOOH Formic acid 2.567 3.319 -0.752
HCOOH Formic acid 2.567 3.319 -0.752
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
CH3NH2 methyl amine 3.020 3.754 -0.733
CH3NH2 methyl amine 3.020 3.754 -0.733
C2H6 Ethane 3.496 4.226 -0.731
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
NH3 Ammonia 1.422 2.103 -0.681
NH3 Ammonia 1.422 2.103 -0.681
C2H6 Ethane 3.548 4.226 -0.678
C2H6 Ethane 3.548 4.226 -0.678
N2O Nitrous oxide 2.328 2.998 -0.670
CF4 Carbon tetrafluoride 2.178 2.824 -0.647
CH3OH Methyl alcohol 2.439 3.081 -0.642
CH3OH Methyl alcohol 2.439 3.081 -0.641
CH3OH Methyl alcohol 2.439 3.081 -0.641
H Hydrogen atom 0.038 0.667 -0.629
NO2 Nitrogen dioxide 2.291 2.910 -0.619
NO2 Nitrogen dioxide 2.291 2.910 -0.619
H2O Water 0.887 1.501 -0.614
H2O Water 0.887 1.501 -0.614
C2H4 Ethylene 3.593 4.188 -0.594
C2H4 Ethylene 3.593 4.188 -0.594
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CO2 Carbon dioxide 1.962 2.507 -0.545
CH4 Methane 1.930 2.448 -0.518
N Nitrogen atom 0.652 1.100 -0.448
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
C Carbon atom 1.365 1.760 -0.395
O2 Oxygen diatomic 1.176 1.562 -0.386
NO Nitric oxide 1.316 1.698 -0.382
O Oxygen atom 0.440 0.802 -0.362
CO Carbon monoxide 1.597 1.953 -0.356
Li Lithium atom 23.977 24.330 -0.353
CH2CCH2 allene 5.355 5.690 -0.335
CO Carbon monoxide 1.625 1.953 -0.328
N Nitrogen atom 0.775 1.100 -0.325
N2 Nitrogen diatomic 1.437 1.710 -0.273
N2 Nitrogen diatomic 1.437 1.710 -0.273
F Fluorine atom 0.308 0.557 -0.249
O2 Oxygen diatomic 1.320 1.562 -0.242
B Boron atom 2.806 3.030 -0.224
H2+ Hydrogen cation 0.303 0.469 -0.166
He Helium atom 0.057 0.208 -0.151
SO2 Sulfur dioxide 3.070 3.219 -0.149
SO2 Sulfur dioxide 3.070 3.219 -0.149
Ne Neon atom 0.239 0.381 -0.142
Be Beryllium atom 6.792 5.600 1.192
Be Beryllium atom 6.792 5.600 1.192
Na Sodium atom 27.816 24.110 3.706