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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 B3PW91/aug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.697    
NaLi lithium sodium 34.289 39.999 -5.711
ClF3 Chlorine trifluoride 4.135 7.483 -3.349
SiH3Cl chlorosilane 6.355 9.113 -2.758
SiH3Cl chlorosilane 6.356 9.113 -2.757
ClF3 Chlorine trifluoride 4.768 7.483 -2.716
CS2 Carbon disulfide 8.139 8.749 -0.609
HCCCl Chloroacetylene 5.513 6.070 -0.556
PF3 Phosphorus trifluoride 3.896 4.414 -0.518
BCl3 Borane, trichloro- 8.246 8.700 -0.454
N2O4 Dinitrogen tetroxide 6.091 6.495 -0.404
C2H6O2S Dimethyl sulfone 7.997 8.401 -0.404
C2H3Br vinyl bromide 7.203 7.590 -0.387
O3 Ozone 2.715 3.079 -0.364
CH3CH2Cl Ethyl chloride 6.248 6.590 -0.342
BrCN Cyanogen bromide 5.496 5.824 -0.328
C2H3Cl Ethene, chloro- 6.098 6.410 -0.312
C2H4S Thiirane 6.598 6.910 -0.312
CH3CH(NH2)CH3 2-Propanamine 7.502 7.769 -0.268
PCl3 Phosphorus trichloride 10.372 10.634 -0.262
C3H6 Cyclopropane 5.386 5.640 -0.254
C3H6 Cyclopropane 5.386 5.640 -0.254
CH2Cl2 Methylene chloride 6.406 6.659 -0.253
CH2Cl2 Methylene chloride 6.407 6.659 -0.252
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.269 6.499 -0.231
NH2CH2CH2CH3 1-Propanamine 7.491 7.700 -0.209
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.294 6.499 -0.205
CH3SCH3 Dimethyl sulfide 7.346 7.550 -0.204
CH3SCH3 Dimethyl sulfide 7.347 7.550 -0.203
C2H4O Ethylene oxide 4.232 4.431 -0.199
C2H4O Ethylene oxide 4.234 4.431 -0.197
AsCl3 Arsenous trichloride 11.189 11.370 -0.182
NO2 Nitrogen dioxide 2.730 2.910 -0.181
NO2 Nitrogen dioxide 2.730 2.910 -0.180
C5H10O 3-Pentanone 9.755 9.930 -0.175
PBr3 Phosphorus tribromide 14.205 14.380 -0.175
CH2CO Ketene 4.233 4.400 -0.166
CH2CO Ketene 4.234 4.400 -0.166
CH3CH2NH2 Ethylamine 5.706 5.870 -0.164
CH2CHCHO Acrolein 6.218 6.379 -0.161
N2O Nitrous oxide 2.844 2.998 -0.154
N2O Nitrous oxide 2.844 2.998 -0.154
CH3Br methyl bromide 5.457 5.610 -0.153
CH3Br methyl bromide 5.459 5.610 -0.151
AsH3 Arsine 5.317 5.468 -0.151
C4H10O Methyl propyl ether 8.710 8.860 -0.150
CH3CH2OH Ethanol 4.986 5.112 -0.127
CH3CH2OH Ethanol 4.987 5.112 -0.126
CH3CH(CH3)CH3 Isobutane 7.885 8.009 -0.124
H2CO Formaldehyde 2.645 2.770 -0.124
H2CO Formaldehyde 2.645 2.770 -0.124
H2CO Formaldehyde 2.645 2.770 -0.124
H2Se Hydrogen selenide 4.646 4.770 -0.124
CH3CCH propyne 5.429 5.550 -0.121
CH3CCH propyne 5.430 5.550 -0.120
CH3OCH3 Dimethyl ether 5.041 5.160 -0.119
CH3OCH3 Dimethyl ether 5.041 5.160 -0.118
CH3CH2CH2CH3 Butane 7.902 8.020 -0.118
CH2F2 Methane, difluoro- 2.646 2.761 -0.114
CH2F2 Methane, difluoro- 2.647 2.761 -0.114
CH3CH2CHO Propanal 6.244 6.350 -0.106
B2H6 Diborane 5.010 5.115 -0.105
B2H6 Diborane 5.011 5.115 -0.105
SO2 Sulfur dioxide 3.780 3.882 -0.103
SO2 Sulfur dioxide 3.780 3.882 -0.103
SO2 Sulfur dioxide 3.780 3.882 -0.103
C2N2 Cyanogen 4.914 5.015 -0.101
CCl2O Phosgene 6.692 6.790 -0.098
C2H4 Ethylene 4.096 4.188 -0.092
C2H4 Ethylene 4.096 4.188 -0.091
CH3COOH Acetic acid 5.063 5.149 -0.087
HCN Hydrogen cyanide 2.506 2.593 -0.087
HCN Hydrogen cyanide 2.506 2.593 -0.087
Cl2 Chlorine diatomic 4.524 4.610 -0.086
C4H4O Furan 7.150 7.230 -0.080
H2O Water 1.428 1.501 -0.074
H2O Water 1.428 1.501 -0.073
H2O Water 1.428 1.501 -0.073
C6H5CHO benzaldehyde 12.729 12.800 -0.072
CHFCl2 fluorodichloromethane 6.539 6.611 -0.071
OCS Carbonyl sulfide 5.021 5.090 -0.069
OCS Carbonyl sulfide 5.022 5.090 -0.068
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.334 8.401 -0.066
Si2H6 disilane 9.344 9.410 -0.065
C2H5CN ethyl cyanide 6.184 6.240 -0.056
NF3 Nitrogen trifluoride 2.754 2.810 -0.056
NF3 Nitrogen trifluoride 2.754 2.810 -0.056
CH3CH2SH ethanethiol 7.324 7.380 -0.055
C2H2 Acetylene 3.438 3.487 -0.049
C2H2 Acetylene 3.439 3.487 -0.048
CH2Br2 dibromomethane 8.634 8.680 -0.046
HBr hydrogen bromide 3.570 3.616 -0.046
CH2Br2 dibromomethane 8.635 8.680 -0.045
CHBr3 bromoform 11.796 11.840 -0.044
CH3OH Methyl alcohol 3.167 3.210 -0.043
CH3OH Methyl alcohol 3.167 3.210 -0.042
CH3Cl Methyl chloride 4.376 4.416 -0.040
CH3Cl Methyl chloride 4.376 4.416 -0.040
BF3 Borane, trifluoro- 2.381 2.420 -0.039
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.843 7.880 -0.037
CH3NO2 Methane, nitro- 4.764 4.800 -0.036
SO3 Sulfur trioxide 4.262 4.297 -0.035
N2H4 Hydrazine 3.427 3.460 -0.034
CHF3 Methane, trifluoro- 2.769 2.801 -0.031
CH3CH2SH ethanethiol 7.348 7.380 -0.031
CHF3 Methane, trifluoro- 2.770 2.801 -0.031
H2+ Hydrogen cation 0.441 0.469 -0.028
O2 Oxygen diatomic 1.540 1.562 -0.022
O2 Oxygen diatomic 1.540 1.562 -0.022
CO Carbon monoxide 1.936 1.953 -0.018
CO Carbon monoxide 1.936 1.953 -0.018
SiH4 Silane 4.764 4.777 -0.014
SiH4 Silane 4.764 4.777 -0.014
CH3COCH3 Acetone 6.265 6.270 -0.004
NO Nitric oxide 1.695 1.698 -0.003
NO Nitric oxide 1.695 1.698 -0.003
CH3SOCH3 Dimethyl sulfoxide 7.968 7.969 -0.001
CH3F Methyl fluoride 2.540 2.540 0.000
CH3F Methyl fluoride 2.540 2.540 0.000
HCOOH Formic acid 3.320 3.319 0.001
HCOOH Formic acid 3.320 3.319 0.001
CH2CHCH3 Propene 5.993 5.990 0.003
CH2CHCH3 Propene 5.993 5.990 0.004
CH2CHCH3 Propene 5.994 5.990 0.004
GeF4 Germanium tetrafluoride 4.055 4.050 0.005
CH2FCl fluorochloromethane 4.516 4.509 0.007
CO2 Carbon dioxide 2.518 2.507 0.011
CO2 Carbon dioxide 2.518 2.507 0.011
CH3OCHO methyl formate 5.061 5.050 0.011
CH2CHCHO Acrolein 6.393 6.379 0.014
CH2CHCHO Acrolein 6.394 6.379 0.014
NH3 Ammonia 2.118 2.103 0.015
NH3 Ammonia 2.119 2.103 0.016
NH3 Ammonia 2.119 2.103 0.016
HF Hydrogen fluoride 0.817 0.800 0.016
HF Hydrogen fluoride 0.817 0.800 0.017
H2 Hydrogen diatomic 0.815 0.787 0.028
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.060 8.030 0.030
H2S Hydrogen sulfide 3.661 3.631 0.030
H2S Hydrogen sulfide 3.661 3.631 0.031
CH2CHCH2CH3 1-Butene 7.865 7.830 0.035
C4H10O 1-Butanol 8.604 8.570 0.035
N2 Nitrogen diatomic 1.746 1.710 0.036
N2 Nitrogen diatomic 1.746 1.710 0.036
N2 Nitrogen diatomic 1.746 1.710 0.036
HCOOC2H5 Ethyl formate 6.917 6.880 0.037
CH2ClCH2OH 2-Chloroethanol 6.920 6.880 0.039
F2 Fluorine diatomic 1.200 1.160 0.040
C4H10O Ethoxy ethane 8.769 8.730 0.040
CF3Cl Methane, chlorotrifluoro- 4.690 4.650 0.040
C2H6 Ethane 4.267 4.226 0.041
C2H6 Ethane 4.267 4.226 0.041
C2H6 Ethane 4.267 4.226 0.041
CHONH2 formamide 4.123 4.080 0.044
CH4 Methane 2.499 2.448 0.051
CH4 Methane 2.500 2.448 0.052
HCl Hydrogen chloride 2.568 2.515 0.053
HCl Hydrogen chloride 2.568 2.515 0.054
HCl Hydrogen chloride 2.568 2.515 0.054
C4H5N Pyrrole 8.007 7.940 0.067
HCOOH Formic acid 3.394 3.319 0.075
CF3CHF2 pentafluoroethane 4.699 4.623 0.075
C3H7OH 1-Propanol 6.747 6.670 0.077
CH3CHCl2 Ethane, 1,1-dichloro- 8.256 8.161 0.095
CF3Br Bromotrifluoromethane 5.746 5.650 0.096
C4H8O2 Ethyl acetate 8.716 8.620 0.096
C2H5Br Ethyl bromide 7.377 7.280 0.097
CH3CN Acetonitrile 4.377 4.280 0.098
CH3NH2 methyl amine 3.851 3.754 0.098
C2H5Br Ethyl bromide 7.378 7.280 0.098
CH3NH2 methyl amine 3.852 3.754 0.098
CH3CN Acetonitrile 4.378 4.280 0.098
C3H7OH 1-Propanol 6.772 6.670 0.102
As4 Arsenic tetramer 17.396 17.293 0.103
C3H4N2 1H-Imidazole 7.194 7.090 0.104
SF6 Sulfur Hexafluoride 4.601 4.490 0.111
CH3CHOHCH3 Isopropyl alcohol 6.789 6.670 0.119
C3H8 Propane 6.076 5.921 0.155
C3H8 Propane 6.076 5.921 0.155
FCN Cyanogen fluoride 2.708 2.550 0.158
C2H5F fluoroethane 4.327 4.164 0.163
CH3CONH2 Acetamide 5.845 5.670 0.176
C3H6O3 1,3,5-Trioxane 7.200 7.020 0.181
C6H6 Benzene 10.141 9.959 0.181
Br2 Bromine diatomic 6.630 6.431 0.198
C10H8 naphthalene 17.623 17.400 0.223
CF2Cl2 difluorodichloromethane 6.598 6.370 0.228
CF2Cl2 difluorodichloromethane 6.599 6.370 0.228
CH3CHO Acetaldehyde 4.521 4.278 0.243
CH3CHO Acetaldehyde 4.522 4.278 0.244
CH2CCl2 Ethene, 1,1-dichloro- 8.090 7.830 0.260
CH3NHCH3 Dimethylamine 5.724 5.447 0.277
CH3SH Methanethiol 5.466 5.186 0.280
CH3SH Methanethiol 5.467 5.186 0.280
P Phosphorus atom 3.916 3.630 0.286
PF5 Phosphorus pentafluoride 3.937 3.650 0.287
CHCl3 Chloroform 8.438 8.129 0.308
CHCl3 Chloroform 8.439 8.129 0.309
PH3 Phosphine 4.569 4.237 0.333
PH3 Phosphine 4.570 4.237 0.333
CH2CCH2 allene 6.030 5.690 0.340
CCl4 Carbon tetrachloride 10.404 10.002 0.402
GeH4 Germane 5.252 4.770 0.481
GeH4 Germane 5.252 4.770 0.482
N(CH3)3 Trimethylamine 7.661 7.076 0.585
C3F6 hexafluoropropene 6.445 5.838 0.607
N2 Nitrogen diatomic 2.631 1.710 0.921