return to home page

III.G.11.

Comparison of polarizabilities for HF/3-21G

species name calculated experimental difference
CCl4 Carbon tetrachloride 6.769 10.002 -3.234
C6H5F Fluorobenzene 7.023 10.200 -3.177
C5H5N Pyridine 6.500 9.493 -2.993
NaLi lithium sodium 37.312 39.999 -2.687
CFCl3 Trichloromonofluoromethane 5.360 7.931 -2.570
CH3Br methyl bromide 3.078 5.610 -2.532
CF2Cl2 difluorodichloromethane 3.877 6.370 -2.494
C6H14 Hexane 8.964 11.447 -2.483
CF3Cl Methane, chlorotrifluoro- 2.439 4.740 -2.301
CH3SCH3 Dimethyl sulfide 5.375 7.550 -2.175
C5H12 Pentane 7.489 9.579 -2.089
CH2F2 Methane, difluoro- 1.468 3.200 -1.732
N(CH3)3 Trimethylamine 5.359 7.076 -1.717
H2S Hydrogen sulfide 1.924 3.631 -1.706
CH3CH2CH2CH3 Butane 5.987 7.688 -1.700
CH3OCH3 Dimethyl ether 3.472 5.160 -1.688
CH3COCH3 Acetone 4.430 6.096 -1.666
CH3CH2CH2CH3 Butane 6.033 7.688 -1.655
CH3Cl Methyl chloride 2.765 4.416 -1.651
C2H2 Acetylene 1.847 3.487 -1.640
CH3CH2OH Ethanol 3.480 5.112 -1.632
HCl Hydrogen chloride 0.932 2.515 -1.582
CF4 Carbon tetrafluoride 1.243 2.824 -1.581
C3H6 Cyclopropane 4.063 5.640 -1.577
CH3NHCH3 Dimethylamine 3.916 5.447 -1.531
CH2CCH2 allene 4.170 5.690 -1.520
HCOOH Formic acid 1.847 3.319 -1.473
C2H4 Ethylene 2.718 4.188 -1.470
Ar Argon atom 0.210 1.664 -1.454
N2O Nitrous oxide 1.657 2.998 -1.340
C3H8 Propane 4.588 5.921 -1.334
CH3NH2 methyl amine 2.426 3.754 -1.327
NO2 Nitrogen dioxide 1.620 2.910 -1.290
CH3CHO Acetaldehyde 3.051 4.278 -1.227
NH3 Ammonia 0.903 2.103 -1.200
H2CO Formaldehyde 1.608 2.770 -1.161
H2CO Formaldehyde 1.608 2.770 -1.161
C2H6 Ethane 3.111 4.226 -1.115
CO2 Carbon dioxide 1.405 2.507 -1.103
CH3OH Methyl alcohol 2.013 3.081 -1.068
CH3OH Methyl alcohol 2.013 3.081 -1.068
C2H6 Ethane 3.161 4.226 -1.065
CO Carbon monoxide 1.002 1.953 -0.951
H2O Water 0.554 1.501 -0.947
CH3F Methyl fluoride 1.600 2.540 -0.940
O2 Oxygen diatomic 0.757 1.562 -0.805
NO Nitric oxide 0.924 1.698 -0.774
CO Carbon monoxide 1.194 1.953 -0.759
N Nitrogen atom 0.348 1.100 -0.752
CH4 Methane 1.697 2.448 -0.751
N2 Nitrogen diatomic 0.998 1.710 -0.712
N2 Nitrogen diatomic 0.998 1.710 -0.712
C Carbon atom 1.056 1.760 -0.704
B Boron atom 2.351 3.030 -0.679
O2 Oxygen diatomic 0.931 1.562 -0.630
O Oxygen atom 0.192 0.802 -0.610
N Nitrogen atom 0.540 1.100 -0.560
SO2 Sulfur dioxide 2.684 3.219 -0.535
F Fluorine atom 0.067 0.557 -0.490
Ne Neon atom 0.018 0.381 -0.363
Be Beryllium atom 6.088 5.600 0.488
Be Beryllium atom 6.088 5.600 0.488
Li Lithium atom 26.868 24.330 2.538
Na Sodium atom 28.979 24.110 4.869