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III.G.11.

Comparison of polarizabilities for HF/3-21G*

species name calculated experimental difference
CCl4 Carbon tetrachloride 6.815 10.002 -3.188
C6H5F Fluorobenzene 7.023 10.200 -3.177
C5H5N Pyridine 6.500 9.493 -2.993
CFCl3 Trichloromonofluoromethane 5.369 7.931 -2.562
C6H14 Hexane 8.964 11.447 -2.483
NaLi lithium sodium 37.527 39.999 -2.472
CF2Cl2 difluorodichloromethane 3.901 6.370 -2.469
CH3SCH3 Dimethyl sulfide 5.170 7.550 -2.380
CF3Cl Methane, chlorotrifluoro- 2.494 4.740 -2.246
C5H12 Pentane 7.489 9.579 -2.089
CH3Br methyl bromide 3.584 5.610 -2.026
CH2F2 Methane, difluoro- 1.468 3.200 -1.732
N(CH3)3 Trimethylamine 5.359 7.076 -1.717
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
C2H2 Acetylene 1.847 3.487 -1.640
H2S Hydrogen sulfide 1.998 3.631 -1.633
CH3CH2OH Ethanol 3.480 5.112 -1.632
CH3Cl Methyl chloride 2.824 4.416 -1.592
CF4 Carbon tetrafluoride 1.243 2.824 -1.581
C3H6 Cyclopropane 4.063 5.640 -1.577
CH3NHCH3 Dimethylamine 3.916 5.447 -1.532
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
HCl Hydrogen chloride 1.172 2.515 -1.343
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
Ar Argon atom 0.569 1.664 -1.095
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
SO2 Sulfur dioxide 2.251 3.219 -0.968
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
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 28.955 24.110 4.846