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Comparison of polarizabilities for HF/aug-cc-pVQZ

Units are Å3
Change units.
species name calculated experimental difference
CH2ClCH2CH3 Propane, 1-chloro- 7.508 10.000 -2.492
CH2ClCH2CH3 Propane, 1-chloro- 7.606 10.000 -2.394
BeH2 beryllium dihydride 2.827 4.340 -1.513
PBr3 Phosphorus tribromide 13.351 14.380 -1.029
C3H7NO dimethylformamide 6.940 7.809 -0.869
Si2H6 disilane 8.589 9.410 -0.820
GeF4 Germanium tetrafluoride 3.260 4.050 -0.790
CH3CH2CH2CH3 Butane 7.300 8.020 -0.720
C2N2 Cyanogen 4.544 5.015 -0.471
CHONH2 formamide 3.615 4.080 -0.465
CHONH2 formamide 3.615 4.080 -0.465
CF3Br Bromotrifluoromethane 5.213 5.650 -0.437
BF3 Borane, trifluoro- 1.993 2.420 -0.427
N2H4 Hydrazine 3.038 3.460 -0.422
SiH4 Silane 4.366 4.777 -0.411
N2O Nitrous oxide 2.619 2.998 -0.379
NO2 Nitrogen dioxide 2.537 2.910 -0.374
H2CO Formaldehyde 2.415 2.770 -0.354
CH3OH Methyl alcohol 2.857 3.210 -0.352
O3 Ozone 2.727 3.079 -0.352
CH3Br methyl bromide 5.264 5.610 -0.346
CH2CHCH2CH3 1-Butene 7.489 7.830 -0.341
H2Se Hydrogen selenide 4.479 4.770 -0.291
H2O Water 1.229 1.501 -0.272
CH3NH2 methyl amine 3.505 3.754 -0.248
C3H8 Propane 5.675 5.921 -0.246
CO2 Carbon dioxide 2.268 2.507 -0.239
C2H6 Ethane 3.992 4.226 -0.234
CH3F Methyl fluoride 2.306 2.540 -0.234
NH3 Ammonia 1.879 2.103 -0.224
CH3Cl Methyl chloride 4.192 4.416 -0.223
C2H6 Ethane 4.004 4.226 -0.223
HCN Hydrogen cyanide 2.389 2.593 -0.204
Cl2 Chlorine diatomic 4.416 4.610 -0.194
HBr hydrogen bromide 3.428 3.616 -0.188
CO Carbon monoxide 1.791 1.953 -0.162
C2H4 Ethylene 4.048 4.188 -0.140
O2 Oxygen diatomic 1.426 1.562 -0.136
NO Nitric oxide 1.567 1.698 -0.131
C2H2 Acetylene 3.358 3.487 -0.129
H2S Hydrogen sulfide 3.512 3.631 -0.119
CH4 Methane 2.345 2.448 -0.103
HF Hydrogen fluoride 0.707 0.800 -0.093
N2 Nitrogen diatomic 1.650 1.710 -0.060
HCl Hydrogen chloride 2.467 2.515 -0.047
H2+ Hydrogen cation 0.423 0.469 -0.046
HD Deuterium hydride 0.765 0.791 -0.026
F2 Fluorine diatomic 1.134 1.160 -0.026
O2 Oxygen diatomic 1.538 1.562 -0.024
H2 Hydrogen diatomic 0.765 0.787 -0.023
D2 Deuterium diatomic 0.765 0.783 -0.019
H Hydrogen atom 0.666 0.667 -0.001
Br2 Bromine diatomic 6.499 6.431 0.068
CO Carbon monoxide 2.082 1.953 0.129
P Phosphorus atom 3.769 3.630 0.139
PH3 Phosphine 4.377 4.237 0.140
B3N3H6 borazine 8.259 8.000 0.258
Li Lithium atom 25.165 24.330 0.835
MgO magnesium oxide 9.682 1.750 7.932