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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 B3PW91/6-311+G(3df,2p)

species name calculated experimental difference
NaLi lithium sodium 34.328 39.999 -5.672
SiH3Cl chlorosilane 6.157 9.113 -2.956
CS2 Carbon disulfide 7.957 8.749 -0.792
C2H6O2S Dimethyl sulfone 7.773 8.401 -0.627
N2O4 Dinitrogen tetroxide 5.964 6.495 -0.531
BCl3 Borane, trichloro- 8.173 8.700 -0.527
C2H4S Thiirane 6.396 6.910 -0.514
BrCN Cyanogen bromide 5.398 5.824 -0.426
CH2Cl2 Methylene chloride 6.249 6.659 -0.411
CH3SCH3 Dimethyl sulfide 7.140 7.550 -0.410
NH2CH2CH2CH3 1-Propanamine 7.333 7.700 -0.367
C3H6 Cyclopropane 5.283 5.640 -0.357
C3H6 Cyclopropane 5.284 5.640 -0.356
CH3Br methyl bromide 5.257 5.610 -0.353
C4H10O Methyl propyl ether 8.526 8.860 -0.334
C2H4O Ethylene oxide 4.116 4.431 -0.314
Si2H6 disilane 9.102 9.410 -0.307
C5H10O 3-Pentanone 9.635 9.930 -0.295
CH3OCH3 Dimethyl ether 4.874 5.160 -0.286
CH3CH2OH Ethanol 4.830 5.112 -0.283
CH3CH2SH ethanethiol 7.103 7.380 -0.276
CH2Br2 dibromomethane 8.409 8.680 -0.271
HBr hydrogen bromide 3.350 3.616 -0.265
CH3CH2CH2CH3 Butane 7.760 8.020 -0.260
NO2 Nitrogen dioxide 2.652 2.910 -0.258
CH2CHCHO Acrolein 6.122 6.379 -0.257
Cl2 Chlorine diatomic 4.361 4.610 -0.249
SO2 Sulfur dioxide 3.634 3.882 -0.248
H2S Hydrogen sulfide 3.383 3.631 -0.248
H2CO Formaldehyde 2.522 2.770 -0.248
SO2 Sulfur dioxide 3.635 3.882 -0.248
H2CO Formaldehyde 2.522 2.770 -0.247
H2O Water 1.255 1.501 -0.247
N2H4 Hydrazine 3.214 3.460 -0.246
H2O Water 1.255 1.501 -0.246
CH2CO Ketene 4.155 4.400 -0.244
AsH3 Arsine 5.232 5.468 -0.236
CH3CH2SH ethanethiol 7.147 7.380 -0.233
CH3CH2CHO Propanal 6.124 6.350 -0.226
H2Se Hydrogen selenide 4.545 4.770 -0.225
SO3 Sulfur trioxide 4.072 4.297 -0.225
CH2F2 Methane, difluoro- 2.537 2.761 -0.224
CH3CCH propyne 5.327 5.550 -0.223
N2O Nitrous oxide 2.781 2.998 -0.217
N2O Nitrous oxide 2.781 2.998 -0.217
OCS Carbonyl sulfide 4.884 5.090 -0.206
SiH4 Silane 4.575 4.777 -0.202
C2H4 Ethylene 3.989 4.188 -0.199
C2H4 Ethylene 3.989 4.188 -0.199
CH3SOCH3 Dimethyl sulfoxide 7.775 7.969 -0.194
CH3Cl Methyl chloride 4.226 4.416 -0.190
CH3Cl Methyl chloride 4.226 4.416 -0.190
CH3OH Methyl alcohol 3.020 3.210 -0.190
CH3OH Methyl alcohol 3.020 3.210 -0.190
H2 Hydrogen diatomic 0.606 0.787 -0.181
NH3 Ammonia 1.923 2.103 -0.179
NH3 Ammonia 1.923 2.103 -0.179
C4H4O Furan 7.069 7.230 -0.161
NF3 Nitrogen trifluoride 2.650 2.810 -0.159
C6H5CHO benzaldehyde 12.647 12.800 -0.153
CH3NO2 Methane, nitro- 4.649 4.800 -0.151
C4H10O Ethoxy ethane 8.583 8.730 -0.146
B2H6 Diborane 4.972 5.115 -0.143
B2H6 Diborane 4.973 5.115 -0.142
C2H5CN ethyl cyanide 6.104 6.240 -0.136
C2H2 Acetylene 3.351 3.487 -0.136
C2H2 Acetylene 3.352 3.487 -0.135
HCN Hydrogen cyanide 2.464 2.593 -0.129
HCN Hydrogen cyanide 2.464 2.593 -0.129
HCl Hydrogen chloride 2.391 2.515 -0.124
HCl Hydrogen chloride 2.391 2.515 -0.124
CHF3 Methane, trifluoro- 2.678 2.801 -0.123
CH3F Methyl fluoride 2.425 2.540 -0.115
BF3 Borane, trifluoro- 2.319 2.420 -0.101
HF Hydrogen fluoride 0.699 0.800 -0.101
CH3COCH3 Acetone 6.170 6.270 -0.099
CH2CHCH3 Propene 5.891 5.990 -0.098
O2 Oxygen diatomic 1.464 1.562 -0.098
O2 Oxygen diatomic 1.464 1.562 -0.098
CH2CHCH3 Propene 5.892 5.990 -0.097
GeF4 Germanium tetrafluoride 3.953 4.050 -0.097
HCOOH Formic acid 3.226 3.319 -0.094
HCOOH Formic acid 3.226 3.319 -0.094
SF6 Sulfur Hexafluoride 4.399 4.490 -0.091
HCOOC2H5 Ethyl formate 6.794 6.880 -0.087
C2H5Br Ethyl bromide 7.196 7.280 -0.084
C2H6 Ethane 4.145 4.226 -0.081
C2H6 Ethane 4.145 4.226 -0.081
CH2CHCHO Acrolein 6.300 6.379 -0.079
C3H7OH 1-Propanol 6.592 6.670 -0.078
CH2CHCH2CH3 1-Butene 7.756 7.830 -0.074
CH3NH2 methyl amine 3.681 3.754 -0.073
CF3Cl Methane, chlorotrifluoro- 4.579 4.650 -0.071
NO Nitric oxide 1.631 1.698 -0.067
CF3Br Bromotrifluoromethane 5.595 5.650 -0.055
P Phosphorus atom 3.580 3.630 -0.050
F2 Fluorine diatomic 1.113 1.160 -0.047
CO2 Carbon dioxide 2.461 2.507 -0.046
CO2 Carbon dioxide 2.461 2.507 -0.046
C4H5N Pyrrole 7.899 7.940 -0.041
CH4 Methane 2.407 2.448 -0.041
CH4 Methane 2.408 2.448 -0.040
CO Carbon monoxide 1.916 1.953 -0.037
C4H8O2 Ethyl acetate 8.590 8.620 -0.030
HCOOH Formic acid 3.292 3.319 -0.027
Br2 Bromine diatomic 6.406 6.431 -0.025
N2 Nitrogen diatomic 1.718 1.710 0.007
N2 Nitrogen diatomic 1.718 1.710 0.007
C3H8 Propane 5.945 5.921 0.024
C3H8 Propane 5.946 5.921 0.024
CH3CN Acetonitrile 4.310 4.280 0.031
As4 Arsenic tetramer 17.331 17.293 0.038
CH3SH Methanethiol 5.235 5.186 0.049
C3H6O3 1,3,5-Trioxane 7.089 7.020 0.070
PH3 Phosphine 4.319 4.237 0.083
PH3 Phosphine 4.321 4.237 0.085
C6H6 Benzene 10.061 9.959 0.102
CF2Cl2 difluorodichloromethane 6.473 6.370 0.102
PF5 Phosphorus pentafluoride 3.777 3.650 0.127
CH3CHO Acetaldehyde 4.416 4.278 0.138
CHCl3 Chloroform 8.296 8.129 0.166
CH2CCH2 allene 5.935 5.690 0.245
CCl4 Carbon tetrachloride 10.286 10.002 0.284
GeH4 Germane 5.147 4.770 0.377
GeH4 Germane 5.148 4.770 0.378
C3F6 hexafluoropropene 6.353 5.838 0.515
N2 Nitrogen diatomic 2.532 1.710 0.822
CaO Calcium monoxide 6.251 2.841 3.411