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 HF/aug-cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 36.481 39.999 -3.518
NaLi lithium sodium 36.481 39.999 -3.518
SiH3Cl chlorosilane 5.865 9.113 -3.249
SiH3Cl chlorosilane 5.867 9.113 -3.246
CH2ClCH2CH3 Propane, 1-chloro- 7.508 10.000 -2.492
CH2ClCH2CH3 Propane, 1-chloro- 7.606 10.000 -2.394
BeH2 beryllium dihydride 2.827 4.340 -1.513
BeH2 beryllium dihydride 2.827 4.340 -1.513
N2O4 Dinitrogen tetroxide 5.186 6.495 -1.309
BCl3 Borane, trichloro- 7.658 8.700 -1.042
PBr3 Phosphorus tribromide 13.351 14.380 -1.029
C3H7NO dimethylformamide 6.940 7.809 -0.869
C3H7NO dimethylformamide 6.940 7.809 -0.869
C6H5CHO benzaldehyde 11.979 12.800 -0.822
Si2H6 disilane 8.589 9.410 -0.820
Si2H6 disilane 8.589 9.410 -0.820
CH3SOCH3 Dimethyl sulfoxide 7.177 7.969 -0.793
GeF4 Germanium tetrafluoride 3.260 4.050 -0.790
GeF4 Germanium tetrafluoride 3.260 4.050 -0.790
C4H8O2 Ethyl acetate 7.869 8.620 -0.750
SF6 Sulfur Hexafluoride 3.766 4.490 -0.724
CH3CH2CH2CH3 Butane 7.300 8.020 -0.720
SO3 Sulfur trioxide 3.607 4.297 -0.690
CH3CH2CH2CH3 Butane 7.364 8.020 -0.656
BrCN Cyanogen bromide 5.170 5.824 -0.654
CH3CH2CHO Propanal 5.709 6.350 -0.641
C3H6O3 1,3,5-Trioxane 6.392 7.020 -0.627
CH3OCH3 Dimethyl ether 4.558 5.160 -0.601
CH3SCH3 Dimethyl sulfide 6.954 7.550 -0.596
CS2 Carbon disulfide 8.154 8.749 -0.595
CH2Cl2 Methylene chloride 6.078 6.659 -0.581
CH3CH2OH Ethanol 4.536 5.112 -0.576
CH3COCH3 Acetone 5.711 6.270 -0.558
C2H4S Thiirane 6.353 6.910 -0.557
C3H6 Cyclopropane 5.087 5.640 -0.553
Cl2CS Thiophosgene 9.025 9.573 -0.548
C2H4O Ethylene oxide 3.894 4.431 -0.537
CH2CHCHO Acrolein 5.849 6.379 -0.530
SO2 Sulfur dioxide 3.364 3.882 -0.519
C3H7OH 1-Propanol 6.180 6.670 -0.490
C2H5CN ethyl cyanide 5.768 6.240 -0.472
C2N2 Cyanogen 4.544 5.015 -0.471
CHONH2 formamide 3.615 4.080 -0.465
CHONH2 formamide 3.615 4.080 -0.465
CH3CH2SH ethanethiol 6.917 7.380 -0.463
NF3 Nitrogen trifluoride 2.347 2.810 -0.462
CH3CH2SH ethanethiol 6.918 7.380 -0.461
CH2Br2 dibromomethane 8.230 8.680 -0.450
CF3Cl Methane, chlorotrifluoro- 4.212 4.650 -0.438
CF3Br Bromotrifluoromethane 5.213 5.650 -0.437
CF3Br Bromotrifluoromethane 5.213 5.650 -0.437
CH2F2 Methane, difluoro- 2.326 2.761 -0.434
CH3NO2 Methane, nitro- 4.367 4.800 -0.433
BF3 Borane, trifluoro- 1.993 2.420 -0.427
N2H4 Hydrazine 3.038 3.460 -0.422
N2H4 Hydrazine 3.038 3.460 -0.422
CHF3 Methane, trifluoro- 2.382 2.801 -0.419
HCOOH Formic acid 2.901 3.319 -0.418
HCOOH Formic acid 2.901 3.319 -0.418
CH3CCH propyne 5.135 5.550 -0.415
PF5 Phosphorus pentafluoride 3.239 3.650 -0.411
SiH4 Silane 4.366 4.777 -0.411
SiH4 Silane 4.366 4.777 -0.411
SiH4 Silane 4.369 4.777 -0.409
N2O Nitrous oxide 2.619 2.998 -0.379
N2O Nitrous oxide 2.619 2.998 -0.379
CH2CO Ketene 4.025 4.400 -0.374
NO2 Nitrogen dioxide 2.537 2.910 -0.374
NO2 Nitrogen dioxide 2.537 2.910 -0.374
HCOOH Formic acid 2.948 3.319 -0.371
B2H6 Diborane 4.746 5.115 -0.369
B2H6 Diborane 4.752 5.115 -0.363
B2H6 Diborane 4.752 5.115 -0.363
H2CO Formaldehyde 2.415 2.770 -0.354
H2CO Formaldehyde 2.415 2.770 -0.354
H2CO Formaldehyde 2.415 2.770 -0.354
CH3OH Methyl alcohol 2.857 3.210 -0.352
CH3OH Methyl alcohol 2.857 3.210 -0.352
O3 Ozone 2.727 3.079 -0.352
CH3OH Methyl alcohol 2.857 3.210 -0.352
CH3OH Methyl alcohol 2.858 3.210 -0.352
CH2CHCHO Acrolein 6.031 6.379 -0.348
CH3Br methyl bromide 5.264 5.610 -0.346
CH3Br methyl bromide 5.264 5.610 -0.346
CH2CHCH2CH3 1-Butene 7.489 7.830 -0.341
AsH3 Arsine 5.150 5.468 -0.318
CF2Cl2 difluorodichloromethane 6.067 6.370 -0.304
H2Se Hydrogen selenide 4.479 4.770 -0.291
H2Se Hydrogen selenide 4.479 4.770 -0.291
C2H5Br Ethyl bromide 7.002 7.280 -0.279
H2O Water 1.229 1.501 -0.272
H2O Water 1.229 1.501 -0.272
CH3NH2 methyl amine 3.505 3.754 -0.248
CH3NH2 methyl amine 3.505 3.754 -0.248
CH3NH2 methyl amine 3.505 3.754 -0.248
C3H8 Propane 5.675 5.921 -0.246
C3H8 Propane 5.675 5.921 -0.246
CO2 Carbon dioxide 2.268 2.507 -0.239
CO2 Carbon dioxide 2.268 2.507 -0.239
C2H6 Ethane 3.992 4.226 -0.234
CH3F Methyl fluoride 2.306 2.540 -0.234
CH3F Methyl fluoride 2.306 2.540 -0.234
CH3F Methyl fluoride 2.306 2.540 -0.234
CCl4 Carbon tetrachloride 9.770 10.002 -0.233
CH2CHCH3 Propene 5.758 5.990 -0.232
NH3 Ammonia 1.879 2.103 -0.224
NH3 Ammonia 1.879 2.103 -0.224
NH3 Ammonia 1.879 2.103 -0.224
CH3Cl Methyl chloride 4.192 4.416 -0.224
CH3Cl Methyl chloride 4.192 4.416 -0.223
CH3Cl Methyl chloride 4.192 4.416 -0.223
C2H6 Ethane 4.004 4.226 -0.223
C2H6 Ethane 4.004 4.226 -0.223
C2H6 Ethane 4.004 4.226 -0.222
OCS Carbonyl sulfide 4.869 5.090 -0.221
HCN Hydrogen cyanide 2.389 2.593 -0.204
HCN Hydrogen cyanide 2.389 2.593 -0.204
HCN Hydrogen cyanide 2.389 2.593 -0.204
Cl2 Chlorine diatomic 4.416 4.610 -0.194
Cl2 Chlorine diatomic 4.416 4.610 -0.194
CH3CN Acetonitrile 4.086 4.280 -0.194
HBr hydrogen bromide 3.428 3.616 -0.188
HBr hydrogen bromide 3.428 3.616 -0.188
CHCl3 Chloroform 7.943 8.129 -0.187
CH3CHO Acetaldehyde 4.098 4.278 -0.180
CO Carbon monoxide 1.791 1.953 -0.162
CO Carbon monoxide 1.791 1.953 -0.162
C2H4 Ethylene 4.048 4.188 -0.140
C2H4 Ethylene 4.048 4.188 -0.140
C2H4 Ethylene 4.048 4.188 -0.139
O2 Oxygen diatomic 1.426 1.562 -0.136
NO Nitric oxide 1.567 1.698 -0.131
NO Nitric oxide 1.567 1.698 -0.131
NO Nitric oxide 1.567 1.698 -0.131
C2H2 Acetylene 3.358 3.487 -0.129
C2H2 Acetylene 3.358 3.487 -0.128
H2S Hydrogen sulfide 3.512 3.631 -0.119
H2S Hydrogen sulfide 3.512 3.631 -0.119
H2S Hydrogen sulfide 3.512 3.631 -0.119
CH4 Methane 2.345 2.448 -0.103
CH4 Methane 2.345 2.448 -0.103
CH4 Methane 2.348 2.448 -0.100
HF Hydrogen fluoride 0.707 0.800 -0.093
HF Hydrogen fluoride 0.707 0.800 -0.093
C6H6 Benzene 9.884 9.959 -0.076
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
HCl Hydrogen chloride 2.467 2.515 -0.047
HCl Hydrogen chloride 2.467 2.515 -0.047
HCl Hydrogen chloride 2.467 2.515 -0.047
H2+ Hydrogen cation 0.423 0.469 -0.046
HD Deuterium hydride 0.765 0.791 -0.026
F2 Fluorine diatomic 1.134 1.160 -0.026
F2 Fluorine diatomic 1.134 1.160 -0.026
O2 Oxygen diatomic 1.538 1.562 -0.024
O2 Oxygen diatomic 1.538 1.562 -0.024
O2 Oxygen diatomic 1.538 1.562 -0.024
H2 Hydrogen diatomic 0.765 0.787 -0.023
H2 Hydrogen diatomic 0.765 0.787 -0.023
D2 Deuterium diatomic 0.765 0.783 -0.019
N2 Nitrogen diatomic 1.703 1.710 -0.007
H Hydrogen atom 0.666 0.667 -0.001
H Hydrogen atom 0.666 0.667 -0.001
CH3SH Methanethiol 5.217 5.186 0.031
CH3SH Methanethiol 5.218 5.186 0.031
CH3SH Methanethiol 5.218 5.186 0.031
Br2 Bromine diatomic 6.499 6.431 0.068
Br2 Bromine diatomic 6.499 6.431 0.068
CO Carbon monoxide 2.082 1.953 0.129
P Phosphorus atom 3.769 3.630 0.139
PH3 Phosphine 4.377 4.237 0.140
PH3 Phosphine 4.377 4.237 0.140
PH3 Phosphine 4.377 4.237 0.141
GeH4 Germane 4.933 4.770 0.163
GeH4 Germane 4.933 4.770 0.163
As4 Arsenic tetramer 17.463 17.293 0.170
B3N3H6 borazine 8.259 8.000 0.258
CH2CCH2 allene 5.959 5.690 0.269
Li Lithium atom 25.165 24.330 0.835
Li Lithium atom 25.165 24.330 0.835
MgO magnesium oxide 9.682 1.750 7.932