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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 SVWN/aug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 9.130    
NaLi lithium sodium 31.352 39.999 -8.648
ClF3 Chlorine trifluoride 4.264 7.483 -3.220
ClF3 Chlorine trifluoride 4.846 7.483 -2.637
SiH3Cl chlorosilane 6.679 9.113 -2.434
BeH2 beryllium dihydride 3.280 4.340 -1.061
CH2CHCHCH2 1,3-Butadiene 8.073 8.881 -0.808
CSe2 Carbon diselenide 10.683 11.269 -0.586
CS2 Carbon disulfide 8.214 8.749 -0.535
HCCCl Chloroacetylene 5.679 6.070 -0.391
O3 Ozone 2.760 3.079 -0.320
BrCN Cyanogen bromide 5.640 5.824 -0.184
BCl3 Borane, trichloro- 8.535 8.700 -0.165
C2H4S Thiirane 6.793 6.910 -0.117
As4 Arsenic tetramer 17.186 17.293 -0.107
NO2 Nitrogen dioxide 2.805 2.910 -0.106
NO2 Nitrogen dioxide 2.805 2.910 -0.105
N2O Nitrous oxide 2.916 2.998 -0.082
N2O Nitrous oxide 2.916 2.998 -0.082
CH2Cl2 Methylene chloride 6.618 6.659 -0.041
CH2CO Ketene 4.359 4.400 -0.041
C2H6O2S Dimethyl sulfone 8.361 8.401 -0.040
C3H6 Cyclopropane 5.602 5.640 -0.038
C3H6 Cyclopropane 5.602 5.640 -0.038
CH3Br methyl bromide 5.590 5.610 -0.020
HCN Hydrogen cyanide 2.577 2.593 -0.016
HCN Hydrogen cyanide 2.577 2.593 -0.016
O2 Oxygen diatomic 1.563 1.562 0.001
O2 Oxygen diatomic 1.563 1.562 0.001
Cl2 Chlorine diatomic 4.612 4.610 0.002
C2H4O Ethylene oxide 4.433 4.431 0.002
H2+ Hydrogen cation 0.484 0.469 0.015
OCS Carbonyl sulfide 5.106 5.090 0.016
CH3CH2CH2CN Butanenitrile 8.423 8.400 0.023
H2CO Formaldehyde 2.795 2.770 0.025
AsH3 Arsine 5.493 5.468 0.025
H2CO Formaldehyde 2.795 2.770 0.025
C2H4 Ethylene 4.215 4.188 0.027
C2H4 Ethylene 4.215 4.188 0.028
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.527 6.499 0.028
SO2 Sulfur dioxide 3.912 3.882 0.029
SO2 Sulfur dioxide 3.913 3.882 0.030
H2Se Hydrogen selenide 4.802 4.770 0.032
C2H2 Acetylene 3.520 3.487 0.033
C2H2 Acetylene 3.520 3.487 0.033
H2O Water 1.536 1.501 0.035
H2O Water 1.536 1.501 0.035
CH2F2 Methane, difluoro- 2.802 2.761 0.041
C2N2 Cyanogen 5.065 5.015 0.051
F2 Fluorine diatomic 1.216 1.160 0.056
CO Carbon monoxide 2.009 1.953 0.056
AsCl3 Arsenous trichloride 11.428 11.370 0.058
CH2CHCHO Acrolein 6.441 6.379 0.062
HBr hydrogen bromide 3.682 3.616 0.066
HF Hydrogen fluoride 0.872 0.800 0.072
NF3 Nitrogen trifluoride 2.882 2.810 0.073
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.573 6.499 0.074
N2 Nitrogen diatomic 1.797 1.710 0.086
N2 Nitrogen diatomic 1.797 1.710 0.086
N2 Nitrogen diatomic 1.797 1.710 0.087
CO2 Carbon dioxide 2.601 2.507 0.094
CO2 Carbon dioxide 2.601 2.507 0.094
CH3SCH3 Dimethyl sulfide 7.646 7.550 0.096
PBr3 Phosphorus tribromide 14.476 14.380 0.097
BF3 Borane, trifluoro- 2.518 2.420 0.098
CH3CCH propyne 5.658 5.550 0.108
CH3Cl Methyl chloride 4.524 4.416 0.108
CH3Cl Methyl chloride 4.524 4.416 0.109
C4H4O Furan 7.339 7.230 0.109
H2 Hydrogen diatomic 0.897 0.787 0.110
CHF3 Methane, trifluoro- 2.929 2.801 0.128
B2H6 Diborane 5.248 5.115 0.133
B2H6 Diborane 5.249 5.115 0.133
SO3 Sulfur trioxide 4.434 4.297 0.137
CH3F Methyl fluoride 2.686 2.540 0.146
CH3F Methyl fluoride 2.686 2.540 0.146
CH3OH Methyl alcohol 3.361 3.210 0.151
CH3OH Methyl alcohol 3.362 3.210 0.152
CH3NO2 Methane, nitro- 4.954 4.800 0.154
HCl Hydrogen chloride 2.671 2.515 0.156
HCl Hydrogen chloride 2.671 2.515 0.157
CH2Br2 dibromomethane 8.838 8.680 0.158
C5H8O Cyclopentanone 9.408 9.250 0.158
Cl2CS Thiophosgene 9.745 9.573 0.172
NH3 Ammonia 2.275 2.103 0.173
NH3 Ammonia 2.275 2.103 0.173
CH3CH2OH Ethanol 5.292 5.112 0.179
H2S Hydrogen sulfide 3.822 3.631 0.191
H2S Hydrogen sulfide 3.822 3.631 0.192
CH4 Methane 2.644 2.448 0.196
CH4 Methane 2.644 2.448 0.196
HCOOH Formic acid 3.524 3.319 0.204
HCOOH Formic acid 3.524 3.319 0.204
C2H5CN ethyl cyanide 6.449 6.240 0.208
CHCCH2CH3 1-Butyne 7.619 7.410 0.209
N2H4 Hydrazine 3.672 3.460 0.212
CH3OCH3 Dimethyl ether 5.373 5.160 0.213
SeF6 Selenium hexafluoride 5.534 5.320 0.214
CH3CH2COOH Propanoic Acid 7.175 6.960 0.215
CF3Cl Methane, chlorotrifluoro- 4.867 4.650 0.217
F2SO Thionyl Fluoride 4.157 3.927 0.230
C2H6 Ethane 4.462 4.226 0.236
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.644 8.401 0.243
NH2CH2CH2CH3 1-Propanamine 7.947 7.700 0.247
CH2CHCH3 Propene 6.240 5.990 0.250
CH2CHCHO Acrolein 6.630 6.379 0.250
CH2CHCH3 Propene 6.241 5.990 0.252
GeF4 Germanium tetrafluoride 4.302 4.050 0.252
CH3CH2CHO Propanal 6.606 6.350 0.256
Br2 Bromine diatomic 6.693 6.431 0.262
C2H6 Ethane 4.488 4.226 0.262
C2H6 Ethane 4.488 4.226 0.262
C2H6 Ethane 4.488 4.226 0.262
CH3CH2SH ethanethiol 7.646 7.380 0.267
CF3Br Bromotrifluoromethane 5.925 5.650 0.275
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.329 8.049 0.280
C4H5N Pyrrole 8.223 7.940 0.283
CH3CN Acetonitrile 4.564 4.280 0.285
CF3CHF2 pentafluoroethane 4.924 4.623 0.301
CH3CH2SH ethanethiol 7.681 7.380 0.301
CH3CH2CH2CH3 Butane 8.325 8.020 0.305
HCOOH Formic acid 3.631 3.319 0.312
SF6 Sulfur Hexafluoride 4.803 4.490 0.313
SiH4 Silane 5.091 4.777 0.314
SiH4 Silane 5.092 4.777 0.314
C6H5CHO benzaldehyde 13.122 12.800 0.322
C5H10O 3-Pentanone 10.259 9.930 0.329
CHONH2 formamide 4.411 4.080 0.331
CHONH2 formamide 4.412 4.080 0.333
CH3NH2 methyl amine 4.095 3.754 0.342
CH3NH2 methyl amine 4.095 3.754 0.342
CH3COCH3 Acetone 6.617 6.270 0.347
C2H5Br Ethyl bromide 7.629 7.280 0.349
CH2ClCH2OH 2-Chloroethanol 7.229 6.880 0.349
C3H4N2 1H-Imidazole 7.447 7.090 0.357
C4H10O Methyl propyl ether 9.227 8.860 0.367
CH2CHCH2CH3 1-Butene 8.209 7.830 0.379
HCOOC2H5 Ethyl formate 7.274 6.880 0.394
CH3SOCH3 Dimethyl sulfoxide 8.366 7.969 0.396
C6H6 Benzene 10.356 9.959 0.396
P Phosphorus atom 4.063 3.630 0.433
CF2Cl2 difluorodichloromethane 6.814 6.370 0.443
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.444 8.000 0.443
C3H7OH 1-Propanol 7.135 6.670 0.465
Si2H6 disilane 9.888 9.410 0.478
C3H8 Propane 6.402 5.921 0.481
C3H8 Propane 6.403 5.921 0.481
CH3SH Methanethiol 5.676 5.186 0.489
CH3SH Methanethiol 5.676 5.186 0.489
PF5 Phosphorus pentafluoride 4.147 3.650 0.498
CH2CCH2 allene 6.191 5.690 0.501
C6H12 hex-1-ene 12.162 11.650 0.512
C4H10O 1-Butanol 9.093 8.570 0.523
CH3CHO Acetaldehyde 4.812 4.278 0.534
PH3 Phosphine 4.781 4.237 0.544
PH3 Phosphine 4.781 4.237 0.544
C4H8O2 Ethyl acetate 9.166 8.620 0.546
C4H10O Ethoxy ethane 9.304 8.730 0.575
CHCl3 Chloroform 8.707 8.129 0.578
C3H6O3 1,3,5-Trioxane 7.618 7.020 0.599
C10H8 naphthalene 18.021 17.400 0.621
BBr3 Boron tribromide 11.989 11.351 0.638
CCl4 Carbon tetrachloride 10.694 10.002 0.692
GeH4 Germane 5.518 4.770 0.747
GeH4 Germane 5.518 4.770 0.748
C4H2 Diacetylene 7.579 6.811 0.769
C3F6 hexafluoropropene 6.706 5.838 0.867
C10H22 Decane 20.154 19.100 1.055
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 19.055 17.886 1.169
C6H4Cl2 1,3-dichlorobenzene 15.093 13.729 1.364
N2 Nitrogen diatomic 3.177 1.710 1.467
C10H8 Azulene 19.512 15.520 3.992