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Comparison of polarizabilities for B3LYP/cc-pVQZ

Units are Å3
Change units.
species name calculated experimental difference
CH2ClCH2CH3 Propane, 1-chloro- 7.714 10.000 -2.286
CH2ClCH2CH3 Propane, 1-chloro- 7.808 10.000 -2.192
BeH2 beryllium dihydride 2.837 4.340 -1.503
O3 Ozone 2.359 3.079 -0.720
PBr3 Phosphorus tribromide 13.683 14.380 -0.697
Cl2 Chlorine diatomic 3.955 4.610 -0.655
H2Se Hydrogen selenide 4.138 4.770 -0.632
CH3Br methyl bromide 5.073 5.610 -0.537
HBr hydrogen bromide 3.107 3.616 -0.509
H2S Hydrogen sulfide 3.142 3.631 -0.489
NO2 Nitrogen dioxide 2.442 2.910 -0.469
P Phosphorus atom 3.204 3.630 -0.426
N2H4 Hydrazine 3.036 3.460 -0.424
CH3Cl Methyl chloride 4.007 4.416 -0.409
HCl Hydrogen chloride 2.120 2.515 -0.395
N2O Nitrous oxide 2.606 2.998 -0.392
C2H4 Ethylene 3.809 4.188 -0.379
C2H2 Acetylene 3.134 3.487 -0.353
O2 Oxygen diatomic 1.230 1.562 -0.332
C2N2 Cyanogen 4.684 5.015 -0.331
Si2H6 disilane 9.082 9.410 -0.328
CF3Br Bromotrifluoromethane 5.327 5.650 -0.324
Br2 Bromine diatomic 6.113 6.431 -0.318
H2O Water 1.189 1.501 -0.312
H2CO Formaldehyde 2.465 2.770 -0.304
C3H7NO dimethylformamide 7.510 7.809 -0.299
NH3 Ammonia 1.810 2.103 -0.292
CH3CH2CH2CH3 Butane 7.738 8.020 -0.282
CHONH2 formamide 3.799 4.080 -0.281
CHONH2 formamide 3.799 4.080 -0.280
GeF4 Germanium tetrafluoride 3.787 4.050 -0.263
HCN Hydrogen cyanide 2.331 2.593 -0.262
CH3OH Methyl alcohol 2.958 3.210 -0.251
NO Nitric oxide 1.448 1.698 -0.250
H Hydrogen atom 0.418 0.667 -0.249
SiH4 Silane 4.550 4.777 -0.228
F2 Fluorine diatomic 0.962 1.160 -0.199
BF3 Borane, trifluoro- 2.223 2.420 -0.197
CH2CHCH2CH3 1-Butene 7.636 7.830 -0.194
CO2 Carbon dioxide 2.332 2.507 -0.176
CH3F Methyl fluoride 2.375 2.540 -0.164
CH3NH2 methyl amine 3.590 3.754 -0.164
HF Hydrogen fluoride 0.643 0.800 -0.158
Ne Neon atom 0.228 0.381 -0.153
CO Carbon monoxide 1.819 1.953 -0.134
N2 Nitrogen diatomic 1.580 1.710 -0.130
HD Deuterium hydride 0.677 0.791 -0.114
H2 Hydrogen diatomic 0.677 0.787 -0.110
D2 Deuterium diatomic 0.677 0.783 -0.106
C2H6 Ethane 4.141 4.226 -0.086
CH4 Methane 2.373 2.448 -0.075
C2H6 Ethane 4.167 4.226 -0.059
H2+ Hydrogen cation 0.431 0.469 -0.039
PH3 Phosphine 4.233 4.237 -0.003
C3H8 Propane 5.989 5.921 0.068
CO Carbon monoxide 2.167 1.953 0.214
Be Beryllium atom 6.380 5.600 0.780
B3N3H6 borazine 9.015 8.000 1.014
C24H12 Coronene 44.250 42.499 1.751
MgO magnesium oxide 7.498 1.750 5.748