National Institute of Standards and Technology
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/aug-cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 31.843 39.999 -8.156
NaLi lithium sodium 31.843 39.999 -8.156
SiH3Cl chlorosilane 6.386 9.113 -2.728
SiH3Cl chlorosilane 6.387 9.113 -2.727
CH2ClCH2CH3 Propane, 1-chloro- 8.115 10.000 -1.885
CH2ClCH2CH3 Propane, 1-chloro- 8.230 10.000 -1.770
BeH2 beryllium dihydride 3.042 4.340 -1.299
BeH2 beryllium dihydride 3.042 4.340 -1.299
CS2 Carbon disulfide 8.293 8.749 -0.456
BCl3 Borane, trichloro- 8.407 8.700 -0.293
O3 Ozone 2.789 3.079 -0.291
BrCN Cyanogen bromide 5.572 5.824 -0.252
N2O4 Dinitrogen tetroxide 6.286 6.495 -0.209
C3H6 Cyclopropane 5.444 5.640 -0.196
C2H4S Thiirane 6.735 6.910 -0.175
C2H4O Ethylene oxide 4.288 4.431 -0.143
CH3CH2CH2CH3 Butane 7.884 8.020 -0.136
NO2 Nitrogen dioxide 2.790 2.910 -0.121
B2H6 Diborane 4.995 5.115 -0.120
NO2 Nitrogen dioxide 2.790 2.910 -0.120
B2H6 Diborane 4.995 5.115 -0.120
B2H6 Diborane 4.996 5.115 -0.119
N2O Nitrous oxide 2.888 2.998 -0.110
N2O Nitrous oxide 2.888 2.998 -0.110
CH2CO Ketene 4.297 4.400 -0.103
Si2H6 disilane 9.321 9.410 -0.089
Si2H6 disilane 9.321 9.410 -0.089
CH2Cl2 Methylene chloride 6.576 6.659 -0.083
H2CO Formaldehyde 2.687 2.770 -0.083
H2CO Formaldehyde 2.687 2.770 -0.082
H2CO Formaldehyde 2.687 2.770 -0.082
AsH3 Arsine 5.389 5.468 -0.079
CH2CHCHO Acrolein 6.301 6.379 -0.078
CH3SCH3 Dimethyl sulfide 7.476 7.550 -0.074
CH2F2 Methane, difluoro- 2.688 2.761 -0.072
CH3CH2OH Ethanol 5.041 5.112 -0.071
CH3CCH propyne 5.489 5.550 -0.061
CH3OCH3 Dimethyl ether 5.100 5.160 -0.060
SO2 Sulfur dioxide 3.824 3.882 -0.058
C2N2 Cyanogen 4.958 5.015 -0.056
HCN Hydrogen cyanide 2.541 2.593 -0.052
HCN Hydrogen cyanide 2.541 2.593 -0.052
HCN Hydrogen cyanide 2.541 2.593 -0.052
CH3CH2CH2CH3 Butane 7.968 8.020 -0.051
CH3CH2CHO Propanal 6.307 6.350 -0.043
SiH4 Silane 4.737 4.777 -0.041
SiH4 Silane 4.737 4.777 -0.041
SiH4 Silane 4.737 4.777 -0.040
C2H4 Ethylene 4.155 4.188 -0.032
C2H4 Ethylene 4.156 4.188 -0.032
C2H4 Ethylene 4.156 4.188 -0.032
H2O Water 1.471 1.501 -0.030
CH3Br methyl bromide 5.580 5.610 -0.030
CH3Br methyl bromide 5.580 5.610 -0.030
H2O Water 1.472 1.501 -0.030
H2+ Hydrogen cation 0.447 0.469 -0.023
H2Se Hydrogen selenide 4.751 4.770 -0.019
H2Se Hydrogen selenide 4.751 4.770 -0.019
SO3 Sulfur trioxide 4.284 4.297 -0.013
BF3 Borane, trifluoro- 2.411 2.420 -0.009
O2 Oxygen diatomic 1.557 1.562 -0.004
CH3OH Methyl alcohol 3.208 3.210 -0.002
C2H5CN ethyl cyanide 6.239 6.240 -0.001
CH3OH Methyl alcohol 3.209 3.210 -0.001
CH3OH Methyl alcohol 3.209 3.210 -0.001
CH3OH Methyl alcohol 3.209 3.210 -0.000
CO Carbon monoxide 1.958 1.953 0.005
CO Carbon monoxide 1.958 1.953 0.005
C2H2 Acetylene 3.496 3.487 0.009
C2H2 Acetylene 3.497 3.487 0.010
OCS Carbonyl sulfide 5.107 5.090 0.017
O2 Oxygen diatomic 1.582 1.562 0.021
O2 Oxygen diatomic 1.583 1.562 0.021
O2 Oxygen diatomic 1.583 1.562 0.021
CHF3 Methane, trifluoro- 2.822 2.801 0.021
C4H4O Furan 7.252 7.230 0.022
NF3 Nitrogen trifluoride 2.835 2.810 0.025
HD Deuterium hydride 0.820 0.791 0.029
CH3F Methyl fluoride 2.571 2.540 0.031
CH3F Methyl fluoride 2.571 2.540 0.031
CH3F Methyl fluoride 2.572 2.540 0.032
H2 Hydrogen diatomic 0.820 0.787 0.033
H2 Hydrogen diatomic 0.820 0.787 0.033
D2 Deuterium diatomic 0.820 0.783 0.037
NO Nitric oxide 1.736 1.698 0.038
NO Nitric oxide 1.736 1.698 0.038
NO Nitric oxide 1.736 1.698 0.038
CH3NO2 Methane, nitro- 4.838 4.800 0.039
N2H4 Hydrazine 3.499 3.460 0.039
N2H4 Hydrazine 3.499 3.460 0.039
HBr hydrogen bromide 3.656 3.616 0.041
HBr hydrogen bromide 3.656 3.616 0.041
CO2 Carbon dioxide 2.557 2.507 0.050
CO2 Carbon dioxide 2.558 2.507 0.050
HF Hydrogen fluoride 0.854 0.800 0.054
HF Hydrogen fluoride 0.854 0.800 0.054
N2 Nitrogen diatomic 1.768 1.710 0.058
N2 Nitrogen diatomic 1.769 1.710 0.058
N2 Nitrogen diatomic 1.769 1.710 0.058
N2 Nitrogen diatomic 1.769 1.710 0.058
C2H6 Ethane 4.285 4.226 0.059
HCOOH Formic acid 3.380 3.319 0.061
HCOOH Formic acid 3.380 3.319 0.061
CH3CH2SH ethanethiol 7.442 7.380 0.062
CH3COCH3 Acetone 6.334 6.270 0.064
CH3Cl Methyl chloride 4.482 4.416 0.066
CH3Cl Methyl chloride 4.482 4.416 0.066
CH3Cl Methyl chloride 4.483 4.416 0.067
NH3 Ammonia 2.170 2.103 0.068
NH3 Ammonia 2.170 2.103 0.068
CH2CHCH3 Propene 6.057 5.990 0.068
NH3 Ammonia 2.171 2.103 0.068
Cl2 Chlorine diatomic 4.679 4.610 0.069
Cl2 Chlorine diatomic 4.679 4.610 0.069
C6H5CHO benzaldehyde 12.871 12.800 0.071
CH4 Methane 2.521 2.448 0.073
CH4 Methane 2.521 2.448 0.073
CH4 Methane 2.522 2.448 0.073
C2H6 Ethane 4.303 4.226 0.077
C2H6 Ethane 4.303 4.226 0.077
C2H6 Ethane 4.303 4.226 0.077
GeF4 Germanium tetrafluoride 4.132 4.050 0.082
GeF4 Germanium tetrafluoride 4.136 4.050 0.086
CH3CH2SH ethanethiol 7.469 7.380 0.090
CH2CHCHO Acrolein 6.475 6.379 0.096
F2 Fluorine diatomic 1.259 1.160 0.099
F2 Fluorine diatomic 1.259 1.160 0.099
H Hydrogen atom 0.774 0.667 0.107
H2S Hydrogen sulfide 3.753 3.631 0.122
H2S Hydrogen sulfide 3.753 3.631 0.122
H2S Hydrogen sulfide 3.754 3.631 0.124
CHONH2 formamide 4.204 4.080 0.124
CHONH2 formamide 4.204 4.080 0.125
Cl2CS Thiophosgene 9.699 9.573 0.126
C4H10O Ethoxy ethane 8.857 8.730 0.127
CH3CN Acetonitrile 4.416 4.280 0.137
HCOOH Formic acid 3.458 3.319 0.139
CF3Cl Methane, chlorotrifluoro- 4.792 4.650 0.142
C3H7OH 1-Propanol 6.813 6.670 0.143
HCl Hydrogen chloride 2.658 2.515 0.144
HCl Hydrogen chloride 2.658 2.515 0.144
HCl Hydrogen chloride 2.658 2.515 0.144
CH3NH2 methyl amine 3.907 3.754 0.153
CH3NH2 methyl amine 3.907 3.754 0.153
CH3NH2 methyl amine 3.907 3.754 0.153
CH2Br2 dibromomethane 8.843 8.680 0.163
SF6 Sulfur Hexafluoride 4.661 4.490 0.171
C4H8O2 Ethyl acetate 8.797 8.620 0.177
PBr3 Phosphorus tribromide 14.557 14.380 0.178
C3H8 Propane 6.128 5.921 0.206
C3H8 Propane 6.128 5.921 0.206
CF3Br Bromotrifluoromethane 5.862 5.650 0.211
CF3Br Bromotrifluoromethane 5.862 5.650 0.211
C2H5Br Ethyl bromide 7.518 7.280 0.237
C3H6O3 1,3,5-Trioxane 7.289 7.020 0.270
CH3CHO Acetaldehyde 4.580 4.278 0.301
C6H6 Benzene 10.269 9.959 0.309
PF5 Phosphorus pentafluoride 3.970 3.650 0.320
P Phosphorus atom 4.001 3.630 0.371
Br2 Bromine diatomic 6.807 6.431 0.376
Br2 Bromine diatomic 6.807 6.431 0.376
CF2Cl2 difluorodichloromethane 6.752 6.370 0.381
PH3 Phosphine 4.620 4.237 0.384
PH3 Phosphine 4.620 4.237 0.384
PH3 Phosphine 4.620 4.237 0.384
CH3SH Methanethiol 5.576 5.186 0.389
CH3SH Methanethiol 5.576 5.186 0.389
CH3SH Methanethiol 5.576 5.186 0.390
CH2CCH2 allene 6.113 5.690 0.423
GeH4 Germane 5.295 4.770 0.525
GeH4 Germane 5.296 4.770 0.525
CHCl3 Chloroform 8.656 8.129 0.527
As4 Arsenic tetramer 17.833 17.293 0.540
CO Carbon monoxide 2.598 1.953 0.645
CCl4 Carbon tetrachloride 10.667 10.002 0.664
N2 Nitrogen diatomic 2.840 1.710 1.130
MgO magnesium oxide 7.921 1.750 6.171