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III.G.11.

Comparison of polarizabilities for HF/6-31G

species name calculated experimental difference
NaLi lithium sodium 34.534 39.999 -5.465
CCl4 Carbon tetrachloride 6.912 10.002 -3.090
C6H5F Fluorobenzene 7.504 10.200 -2.696
C5H5N Pyridine 6.968 9.493 -2.525
CFCl3 Trichloromonofluoromethane 5.461 7.931 -2.470
CH3Br methyl bromide 3.207 5.610 -2.403
CF2Cl2 difluorodichloromethane 4.020 6.370 -2.351
C6H14 Hexane 9.276 11.447 -2.172
CF3Cl Methane, chlorotrifluoro- 2.674 4.740 -2.066
CH3SCH3 Dimethyl sulfide 5.582 7.550 -1.968
C5H12 Pentane 7.764 9.579 -1.815
Li Lithium atom 22.576 24.330 -1.754
CH2F2 Methane, difluoro- 1.598 3.200 -1.602
CH3Cl Methyl chloride 2.840 4.416 -1.576
H2S Hydrogen sulfide 2.065 3.631 -1.566
CH3OCH3 Dimethyl ether 3.640 5.160 -1.520
HCl Hydrogen chloride 1.001 2.515 -1.514
CH3CH2OH Ethanol 3.621 5.112 -1.491
CH3CH2CH2CH3 Butane 6.226 7.688 -1.462
C2H2 Acetylene 2.029 3.487 -1.458
N(CH3)3 Trimethylamine 5.642 7.076 -1.434
Ar Argon atom 0.237 1.664 -1.427
CH3CH2CH2CH3 Butane 6.267 7.688 -1.421
CH3COCH3 Acetone 4.685 6.096 -1.411
C3H6 Cyclopropane 4.255 5.640 -1.385
CH3NHCH3 Dimethylamine 4.111 5.447 -1.337
CF4 Carbon tetrafluoride 1.533 2.824 -1.291
C2H4 Ethylene 2.904 4.188 -1.283
HCOOH Formic acid 2.061 3.319 -1.259
CH2CCH2 allene 4.453 5.690 -1.237
CH3NH2 methyl amine 2.540 3.754 -1.213
NH3 Ammonia 0.949 2.103 -1.154
C3H8 Propane 4.777 5.921 -1.145
N2O Nitrous oxide 1.928 2.998 -1.070
NO2 Nitrogen dioxide 1.874 2.910 -1.036
CH3CHO Acetaldehyde 3.253 4.278 -1.025
H2CO Formaldehyde 1.757 2.770 -1.012
H2CO Formaldehyde 1.757 2.770 -1.012
C2H6 Ethane 3.225 4.226 -1.001
CH3OH Methyl alcohol 2.106 3.081 -0.975
CH3OH Methyl alcohol 2.106 3.081 -0.974
C2H6 Ethane 3.293 4.226 -0.933
H2O Water 0.587 1.501 -0.914
CO2 Carbon dioxide 1.645 2.507 -0.862
CH3F Methyl fluoride 1.687 2.540 -0.853
CO Carbon monoxide 1.147 1.953 -0.806
B Boron atom 2.253 3.030 -0.777
O2 Oxygen diatomic 0.864 1.562 -0.698
N Nitrogen atom 0.408 1.100 -0.692
CH4 Methane 1.776 2.448 -0.672
C Carbon atom 1.119 1.760 -0.641
CO Carbon monoxide 1.318 1.953 -0.635
O Oxygen atom 0.241 0.802 -0.561
N2 Nitrogen diatomic 1.173 1.710 -0.537
N2 Nitrogen diatomic 1.173 1.710 -0.537
O2 Oxygen diatomic 1.047 1.562 -0.515
N Nitrogen atom 0.636 1.100 -0.464
F Fluorine atom 0.093 0.557 -0.464
Ne Neon atom 0.036 0.381 -0.345
SO2 Sulfur dioxide 3.140 3.219 -0.078
Be Beryllium atom 5.598 5.600 -0.002
Be Beryllium atom 5.598 5.600 -0.002
Na Sodium atom 27.595 24.110 3.486