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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.795 39.999 -8.205
SiH3Cl chlorosilane 6.518 9.113 -2.595
CS2 Carbon disulfide 8.318 8.749 -0.431
BCl3 Borane, trichloro- 8.399 8.700 -0.301
BrCN Cyanogen bromide 5.610 5.824 -0.214
N2O4 Dinitrogen tetroxide 6.326 6.495 -0.169
C3H6 Cyclopropane 5.539 5.640 -0.101
NO2 Nitrogen dioxide 2.822 2.910 -0.088
C2H4S Thiirane 6.836 6.910 -0.074
H2S Hydrogen sulfide 3.559 3.631 -0.071
C2H4O Ethylene oxide 4.362 4.431 -0.069
N2O Nitrous oxide 2.930 2.998 -0.068
CH2Cl2 Methylene chloride 6.605 6.659 -0.055
H2CO Formaldehyde 2.725 2.770 -0.045
H2CO Formaldehyde 2.725 2.770 -0.044
AsH3 Arsine 5.431 5.468 -0.037
CH2F2 Methane, difluoro- 2.730 2.761 -0.030
CH2CO Ketene 4.373 4.400 -0.026
HCN Hydrogen cyanide 2.576 2.593 -0.017
HCN Hydrogen cyanide 2.577 2.593 -0.017
B2H6 Diborane 5.108 5.115 -0.008
B2H6 Diborane 5.108 5.115 -0.007
H2O Water 1.495 1.501 -0.007
H2O Water 1.495 1.501 -0.006
CH3CH2OH Ethanol 5.117 5.112 0.005
H2Se Hydrogen selenide 4.777 4.770 0.007
CH3Br methyl bromide 5.625 5.610 0.015
CO Carbon monoxide 1.970 1.953 0.017
CH3OCH3 Dimethyl ether 5.183 5.160 0.023
CH3SCH3 Dimethyl sulfide 7.577 7.550 0.027
CH2CHCHO Acrolein 6.411 6.379 0.031
O2 Oxygen diatomic 1.597 1.562 0.035
O2 Oxygen diatomic 1.597 1.562 0.035
C2H4 Ethylene 4.233 4.188 0.046
C2H4 Ethylene 4.234 4.188 0.046
HBr hydrogen bromide 3.663 3.616 0.047
CH3OH Methyl alcohol 3.258 3.210 0.048
CH3OH Methyl alcohol 3.258 3.210 0.048
CH3CCH propyne 5.600 5.550 0.050
CH3CH2CHO Propanal 6.401 6.350 0.052
H2 Hydrogen diatomic 0.840 0.787 0.053
OCS Carbonyl sulfide 5.147 5.090 0.057
NO Nitric oxide 1.757 1.698 0.059
NF3 Nitrogen trifluoride 2.874 2.810 0.064
CHF3 Methane, trifluoro- 2.865 2.801 0.065
HF Hydrogen fluoride 0.869 0.800 0.068
SiH4 Silane 4.848 4.777 0.071
CH3F Methyl fluoride 2.613 2.540 0.073
CH3F Methyl fluoride 2.614 2.540 0.074
C2H2 Acetylene 3.566 3.487 0.079
N2 Nitrogen diatomic 1.790 1.710 0.080
N2 Nitrogen diatomic 1.790 1.710 0.080
CO2 Carbon dioxide 2.595 2.507 0.088
CO2 Carbon dioxide 2.595 2.507 0.088
C2H5CN ethyl cyanide 6.339 6.240 0.099
Cl2 Chlorine diatomic 4.709 4.610 0.099
NH3 Ammonia 2.206 2.103 0.103
NH3 Ammonia 2.206 2.103 0.103
HCOOH Formic acid 3.427 3.319 0.108
CH3Cl Methyl chloride 4.525 4.416 0.109
CH3Cl Methyl chloride 4.526 4.416 0.110
Si2H6 disilane 9.524 9.410 0.114
F2 Fluorine diatomic 1.280 1.160 0.119
CH4 Methane 2.571 2.448 0.123
CH4 Methane 2.571 2.448 0.123
SO2 Sulfur dioxide 4.010 3.882 0.127
C4H4O Furan 7.368 7.230 0.138
C2H6 Ethane 4.378 4.226 0.152
C2H6 Ethane 4.379 4.226 0.152
HCl Hydrogen chloride 2.669 2.515 0.154
HCl Hydrogen chloride 2.670 2.515 0.155
CH3COCH3 Acetone 6.431 6.270 0.161
H2S Hydrogen sulfide 3.793 3.631 0.162
CH3CH2SH ethanethiol 7.542 7.380 0.163
CF3Cl Methane, chlorotrifluoro- 4.825 4.650 0.175
CH2CHCH3 Propene 6.168 5.990 0.178
CH3CH2SH ethanethiol 7.565 7.380 0.185
HCOOH Formic acid 3.509 3.319 0.189
CH2Br2 dibromomethane 8.870 8.680 0.190
CH2CHCHO Acrolein 6.587 6.379 0.208
CH3CN Acetonitrile 4.489 4.280 0.209
GeF4 Germanium tetrafluoride 4.262 4.050 0.212
CH3NH2 methyl amine 3.966 3.754 0.212
CF3Br Bromotrifluoromethane 5.886 5.650 0.236
C3H7OH 1-Propanol 6.913 6.670 0.243
C4H10O Ethoxy ethane 8.992 8.730 0.262
C6H5CHO benzaldehyde 13.084 12.800 0.284
SO3 Sulfur trioxide 4.585 4.297 0.288
C2H5Br Ethyl bromide 7.587 7.280 0.307
C3H8 Propane 6.229 5.921 0.307
C4H8O2 Ethyl acetate 8.929 8.620 0.309
CH3SOCH3 Dimethyl sulfoxide 8.329 7.969 0.360
CH3CHO Acetaldehyde 4.652 4.278 0.374
Br2 Bromine diatomic 6.830 6.431 0.399
CF2Cl2 difluorodichloromethane 6.772 6.370 0.402
PH3 Phosphine 4.692 4.237 0.455
CH3SH Methanethiol 5.647 5.186 0.461
C6H6 Benzene 10.441 9.959 0.482
SF6 Sulfur Hexafluoride 4.980 4.490 0.490
CH2CCH2 allene 6.232 5.690 0.542
CHCl3 Chloroform 8.677 8.129 0.547
PF5 Phosphorus pentafluoride 4.214 3.650 0.564
GeH4 Germane 5.348 4.770 0.578
As4 Arsenic tetramer 17.900 17.293 0.607
CCl4 Carbon tetrachloride 10.684 10.002 0.682
N2 Nitrogen diatomic 3.011 1.710 1.301