return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for B2PLYP/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.790    
ClF3 Chlorine trifluoride 4.306 7.483 -3.177
SiH3Cl chlorosilane 6.291 9.113 -2.822
ClF3 Chlorine trifluoride 4.913 7.483 -2.571
N2 Nitrogen diatomic 0.194 1.710 -1.516
HCCCl Chloroacetylene 5.422 6.070 -0.648
BCl3 Borane, trichloro- 8.085 8.700 -0.615
CS2 Carbon disulfide 8.235 8.749 -0.514
BrCN Cyanogen bromide 5.395 5.824 -0.429
CSe2 Carbon diselenide 10.841 11.269 -0.428
O3 Ozone 2.656 3.079 -0.423
CH2Cl2 Methylene chloride 6.261 6.659 -0.398
CH2Br2 dibromomethane 8.337 8.680 -0.343
HBr hydrogen bromide 3.279 3.616 -0.337
H2Se Hydrogen selenide 4.440 4.770 -0.330
CH3Br methyl bromide 5.282 5.610 -0.328
CH3CH2CH2CN Butanenitrile 8.116 8.400 -0.284
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.222 6.499 -0.278
C2H4S Thiirane 6.638 6.910 -0.271
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.237 6.499 -0.263
Cl2 Chlorine diatomic 4.367 4.610 -0.243
AsH3 Arsine 5.238 5.468 -0.230
AsCl3 Arsenous trichloride 11.157 11.370 -0.213
NO2 Nitrogen dioxide 2.730 2.910 -0.180
CH3SCH3 Dimethyl sulfide 7.371 7.550 -0.179
C3H6 Cyclopropane 5.475 5.640 -0.165
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.248 8.401 -0.153
CH2F2 Methane, difluoro- 2.612 2.761 -0.148
C5H8O Cyclopentanone 9.103 9.250 -0.147
C2H4O Ethylene oxide 4.293 4.431 -0.138
H2CO Formaldehyde 2.633 2.770 -0.137
NH2CH2CH2CH3 1-Propanamine 7.564 7.700 -0.135
CH3CCH propyne 5.426 5.550 -0.124
CH3Cl Methyl chloride 4.292 4.416 -0.124
H2S Hydrogen sulfide 3.516 3.631 -0.114
Br2 Bromine diatomic 6.317 6.431 -0.114
HCl Hydrogen chloride 2.403 2.515 -0.112
H2O Water 1.390 1.501 -0.111
N2O Nitrous oxide 2.902 2.998 -0.096
CH3CH2OH Ethanol 5.018 5.112 -0.095
O2 Oxygen diatomic 1.473 1.562 -0.088
HCN Hydrogen cyanide 2.508 2.593 -0.085
CH3OCH3 Dimethyl ether 5.075 5.160 -0.085
CF3Br Bromotrifluoromethane 5.566 5.650 -0.084
Si2H6 disilane 9.326 9.410 -0.084
C5H10O 3-Pentanone 9.850 9.930 -0.080
CH2CHCHO Acrolein 6.301 6.379 -0.079
CH2CO Ketene 4.323 4.400 -0.076
C4H10O Methyl propyl ether 8.785 8.860 -0.075
CH3CH2COOH Propanoic Acid 6.887 6.960 -0.073
NF3 Nitrogen trifluoride 2.737 2.810 -0.073
CHF3 Methane, trifluoro- 2.728 2.801 -0.073
CHCCH2CH3 1-Butyne 7.338 7.410 -0.072
C2N2 Cyanogen 4.944 5.015 -0.070
B2H6 Diborane 5.047 5.115 -0.069
C2H2 Acetylene 3.423 3.487 -0.063
CF3Cl Methane, chlorotrifluoro- 4.589 4.650 -0.061
CH3CH2CHO Propanal 6.293 6.350 -0.056
CH3CH2SH ethanethiol 7.324 7.380 -0.056
NO Nitric oxide 1.647 1.698 -0.051
SiH4 Silane 4.728 4.777 -0.050
HF Hydrogen fluoride 0.753 0.800 -0.048
C2H4 Ethylene 4.142 4.188 -0.045
CH3OH Methyl alcohol 3.172 3.210 -0.038
OCS Carbonyl sulfide 5.053 5.090 -0.037
CH3CH2CH2CH3 Butane 7.982 8.020 -0.037
C2H6O2S Dimethyl sulfone 8.365 8.401 -0.036
H2+ Hydrogen cation 0.435 0.469 -0.034
F2 Fluorine diatomic 1.135 1.160 -0.025
CH3CH2SH ethanethiol 7.359 7.380 -0.021
N2H4 Hydrazine 3.441 3.460 -0.019
CO Carbon monoxide 1.935 1.953 -0.018
CH3F Methyl fluoride 2.523 2.540 -0.017
C2H5CN ethyl cyanide 6.231 6.240 -0.009
NH3 Ammonia 2.096 2.103 -0.007
C2H5Br Ethyl bromide 7.274 7.280 -0.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.056 8.049 0.006
H2 Hydrogen diatomic 0.794 0.787 0.007
CH2ClCH2OH 2-Chloroethanol 6.892 6.880 0.012
GeF4 Germanium tetrafluoride 4.065 4.050 0.015
HCOOH Formic acid 3.340 3.319 0.020
CH3NO2 Methane, nitro- 4.831 4.800 0.031
N2 Nitrogen diatomic 1.747 1.710 0.037
P Phosphorus atom 3.671 3.630 0.041
CO2 Carbon dioxide 2.549 2.507 0.041
CF3CHF2 pentafluoroethane 4.671 4.623 0.048
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.051 8.000 0.050
CH3COCH3 Acetone 6.331 6.270 0.061
CH4 Methane 2.512 2.448 0.064
C4H4O Furan 7.299 7.230 0.069
CH2CHCH3 Propene 6.062 5.990 0.072
C2H6 Ethane 4.304 4.226 0.078
SeF6 Selenium hexafluoride 5.399 5.320 0.079
CHONH2 formamide 4.167 4.080 0.088
CHONH2 formamide 4.167 4.080 0.088
CF2Cl2 difluorodichloromethane 6.461 6.370 0.091
C6H12 hex-1-ene 11.742 11.650 0.091
SO2 Sulfur dioxide 3.974 3.882 0.092
HCOOH Formic acid 3.416 3.319 0.097
CH2CHCHO Acrolein 6.477 6.379 0.098
C4H10O 1-Butanol 8.676 8.570 0.107
CH3CN Acetonitrile 4.394 4.280 0.114
CH3NH2 methyl amine 3.868 3.754 0.114
HCOOC2H5 Ethyl formate 7.004 6.880 0.124
C3H7OH 1-Propanol 6.799 6.670 0.129
CH2CHCH2CH3 1-Butene 7.964 7.830 0.134
CHCl3 Chloroform 8.266 8.129 0.137
C6H5CHO benzaldehyde 12.999 12.800 0.199
C4H8O2 Ethyl acetate 8.829 8.620 0.209
C3H8 Propane 6.135 5.921 0.214
C10H22 Decane 19.314 19.100 0.215
CH3SOCH3 Dimethyl sulfoxide 8.199 7.969 0.229
CH3SH Methanethiol 5.420 5.186 0.234
CCl4 Carbon tetrachloride 10.240 10.002 0.238
C3H4N2 1H-Imidazole 7.347 7.090 0.257
SO3 Sulfur trioxide 4.559 4.297 0.262
C4H5N Pyrrole 8.206 7.940 0.266
SF6 Sulfur Hexafluoride 4.757 4.490 0.267
C3H6O3 1,3,5-Trioxane 7.292 7.020 0.272
CH3CHO Acetaldehyde 4.552 4.278 0.274
PH3 Phosphine 4.520 4.237 0.284
PF5 Phosphorus pentafluoride 4.018 3.650 0.368
As4 Arsenic tetramer 17.703 17.293 0.410
CH2CCH2 allene 6.120 5.690 0.430
GeH4 Germane 5.202 4.770 0.432
C6H6 Benzene 10.401 9.959 0.441
C4H2 Diacetylene 7.343 6.811 0.532
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.430 17.886 0.544
C3F6 hexafluoropropene 6.427 5.838 0.588
C10H8 naphthalene 18.057 17.400 0.658
C6H4Cl2 1,3-dichlorobenzene 14.764 13.729 1.035
C10H8 Azulene 19.861 15.520 4.341