National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 31.770 39.999 -8.230
PBr3 Phosphorus tribromide 13.683 14.380 -0.697
Cl2 Chlorine diatomic 3.955 4.610 -0.655
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 3.141 3.631 -0.490
H2S Hydrogen sulfide 3.142 3.631 -0.489
NO2 Nitrogen dioxide 2.442 2.910 -0.469
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
H2O Water 1.189 1.501 -0.312
H2CO Formaldehyde 2.465 2.770 -0.304
H2CO Formaldehyde 2.465 2.770 -0.304
C3H7NO dimethylformamide 7.510 7.809 -0.299
C3H7NO dimethylformamide 7.510 7.809 -0.299
NH3 Ammonia 1.808 2.103 -0.294
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
O2 Oxygen diatomic 1.296 1.562 -0.266
GeF4 Germanium tetrafluoride 3.787 4.050 -0.263
HCN Hydrogen cyanide 2.331 2.593 -0.262
HCN Hydrogen cyanide 2.331 2.593 -0.262
CH3OH Methyl alcohol 2.958 3.210 -0.251
CH3OH Methyl alcohol 2.959 3.210 -0.251
NO Nitric oxide 1.448 1.698 -0.250
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
SiH4 Silane 4.550 4.777 -0.227
F2 Fluorine diatomic 0.962 1.160 -0.199
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
CH3F Methyl fluoride 2.376 2.540 -0.164
CH3NH2 methyl amine 3.590 3.754 -0.164
CH3NH2 methyl amine 3.590 3.754 -0.163
HF Hydrogen fluoride 0.643 0.800 -0.158
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
CO Carbon monoxide 1.819 1.953 -0.134
N2 Nitrogen diatomic 1.580 1.710 -0.130
N2 Nitrogen diatomic 1.580 1.710 -0.130
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
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
CH4 Methane 2.373 2.448 -0.075
C2H6 Ethane 4.168 4.226 -0.059
H2+ Hydrogen cation 0.431 0.469 -0.039
PH3 Phosphine 4.232 4.237 -0.005
CO Carbon monoxide 2.167 1.953 0.214
Be Beryllium atom 6.380 5.600 0.780
Be Beryllium atom 6.380 5.600 0.780
MgO magnesium oxide 7.498 1.750 5.748