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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 B97D3/cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 35.568 39.999 -4.431
SiH3Cl chlorosilane 6.162 9.113 -2.951
CS2 Carbon disulfide 7.655 8.749 -1.094
BCl3 Borane, trichloro- 7.991 8.700 -0.709
O3 Ozone 2.376 3.079 -0.703
CH2Cl2 Methylene chloride 5.988 6.659 -0.672
C2H4S Thiirane 6.301 6.910 -0.609
H2Se Hydrogen selenide 4.206 4.770 -0.564
BrCN Cyanogen bromide 5.294 5.824 -0.530
HBr hydrogen bromide 3.159 3.616 -0.457
H2S Hydrogen sulfide 3.184 3.631 -0.446
CH3Br methyl bromide 5.165 5.610 -0.445
NO2 Nitrogen dioxide 2.465 2.910 -0.445
N2O4 Dinitrogen tetroxide 6.073 6.495 -0.422
CH3SCH3 Dimethyl sulfide 7.128 7.550 -0.422
OCS Carbonyl sulfide 4.680 5.090 -0.410
CH2CO Ketene 3.993 4.400 -0.406
CH2Br2 dibromomethane 8.305 8.680 -0.375
HCl Hydrogen chloride 2.145 2.515 -0.370
N2O Nitrous oxide 2.650 2.998 -0.348
N2O Nitrous oxide 2.650 2.998 -0.348
CH3Cl Methyl chloride 4.074 4.416 -0.341
CH3Cl Methyl chloride 4.075 4.416 -0.341
SO2 Sulfur dioxide 3.555 3.882 -0.327
AsH3 Arsine 5.142 5.468 -0.326
N2H4 Hydrazine 3.139 3.460 -0.321
CH3CH2SH ethanethiol 7.073 7.380 -0.306
C2H4 Ethylene 3.883 4.188 -0.304
C2H2 Acetylene 3.193 3.487 -0.294
H2O Water 1.225 1.501 -0.276
CH3CCH propyne 5.274 5.550 -0.276
P Phosphorus atom 3.366 3.630 -0.264
C4H4O Furan 6.967 7.230 -0.263
NF3 Nitrogen trifluoride 2.554 2.810 -0.256
Br2 Bromine diatomic 6.177 6.431 -0.254
CH2CHCHO Acrolein 6.127 6.379 -0.253
C3H6 Cyclopropane 5.389 5.640 -0.251
C2H4O Ethylene oxide 4.180 4.431 -0.250
O2 Oxygen diatomic 1.313 1.562 -0.249
CH3CH2SH ethanethiol 7.144 7.380 -0.236
NH3 Ammonia 1.868 2.103 -0.235
CF3Cl Methane, chlorotrifluoro- 4.418 4.650 -0.232
CH2F2 Methane, difluoro- 2.531 2.761 -0.230
NO Nitric oxide 1.476 1.698 -0.222
H2CO Formaldehyde 2.550 2.770 -0.220
HCN Hydrogen cyanide 2.383 2.593 -0.211
HCN Hydrogen cyanide 2.383 2.593 -0.211
SO3 Sulfur trioxide 4.095 4.297 -0.203
CH3NO2 Methane, nitro- 4.602 4.800 -0.198
F2 Fluorine diatomic 0.963 1.160 -0.197
CHF3 Methane, trifluoro- 2.633 2.801 -0.168
CH3CH2OH Ethanol 4.945 5.112 -0.168
CH3OH Methyl alcohol 3.051 3.210 -0.158
CH3OH Methyl alcohol 3.051 3.210 -0.158
CHCl3 Chloroform 7.979 8.129 -0.150
CF3Br Bromotrifluoromethane 5.503 5.650 -0.147
HF Hydrogen fluoride 0.659 0.800 -0.141
CF2Cl2 difluorodichloromethane 6.237 6.370 -0.133
CH3OCH3 Dimethyl ether 5.037 5.160 -0.123
HCOOH Formic acid 3.200 3.319 -0.119
HCOOH Formic acid 3.200 3.319 -0.119
CO2 Carbon dioxide 2.389 2.507 -0.119
CH2CHCHO Acrolein 6.272 6.379 -0.107
CH2CHCH3 Propene 5.885 5.990 -0.105
N2 Nitrogen diatomic 1.608 1.710 -0.102
N2 Nitrogen diatomic 1.608 1.710 -0.102
SiH4 Silane 4.679 4.777 -0.099
CO Carbon monoxide 1.860 1.953 -0.093
CH3F Methyl fluoride 2.448 2.540 -0.092
CH3F Methyl fluoride 2.448 2.540 -0.091
Si2H6 disilane 9.329 9.410 -0.081
C2H5CN ethyl cyanide 6.168 6.240 -0.073
CH3CH2CHO Propanal 6.283 6.350 -0.067
C2H5Br Ethyl bromide 7.215 7.280 -0.065
GeF4 Germanium tetrafluoride 3.985 4.050 -0.064
CH3SH Methanethiol 5.122 5.186 -0.064
CH3SH Methanethiol 5.123 5.186 -0.063
CCl4 Carbon tetrachloride 9.943 10.002 -0.059
SF6 Sulfur Hexafluoride 4.436 4.490 -0.054
CH3NH2 methyl amine 3.702 3.754 -0.052
H2+ Hydrogen cation 0.423 0.469 -0.047
B2H6 Diborane 5.070 5.115 -0.045
B2H6 Diborane 5.071 5.115 -0.044
HCOOH Formic acid 3.277 3.319 -0.042
CH4 Methane 2.429 2.448 -0.019
C6H6 Benzene 9.955 9.959 -0.005
CH3CH2CH2CH3 Butane 8.031 8.020 0.011
CH3CN Acetonitrile 4.303 4.280 0.024
C2H6 Ethane 4.272 4.226 0.046
C2H6 Ethane 4.273 4.226 0.047
PH3 Phosphine 4.310 4.237 0.073
PH3 Phosphine 4.312 4.237 0.075
CH2CCH2 allene 5.799 5.690 0.109
As4 Arsenic tetramer 17.406 17.293 0.113
PF5 Phosphorus pentafluoride 3.786 3.650 0.136
CH3CHO Acetaldehyde 4.498 4.278 0.220
C4H8O2 Ethyl acetate 8.841 8.620 0.222
C3H8 Propane 6.149 5.921 0.227
C3H8 Propane 6.151 5.921 0.230
GeH4 Germane 5.224 4.770 0.454
GeH4 Germane 5.225 4.770 0.455
N2 Nitrogen diatomic 2.255 1.710 0.545
CaO Calcium monoxide 8.288 2.841 5.447