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 MP2/daug-cc-pVTZ

species name calculated experimental difference
NO2 Nitrogen dioxide -4.528 2.910 -7.438
N2 Nitrogen diatomic -3.774 1.710 -5.484
NaLi lithium sodium 36.213 39.999 -3.787
SiH3Cl chlorosilane 6.180 9.113 -2.934
BCl3 Borane, trichloro- 8.198 8.700 -0.502
Si2H6 disilane 8.990 9.410 -0.420
BrCN Cyanogen bromide 5.447 5.824 -0.377
AsH3 Arsine 5.169 5.468 -0.299
CH2Cl2 Methylene chloride 6.366 6.659 -0.293
C2H4S Thiirane 6.622 6.910 -0.288
C3H6 Cyclopropane 5.370 5.640 -0.270
CH3SCH3 Dimethyl sulfide 7.287 7.550 -0.263
B2H6 Diborane 4.869 5.115 -0.246
B2H6 Diborane 4.869 5.115 -0.246
CH2CHCHO Acrolein 6.135 6.379 -0.244
CH3CCH propyne 5.310 5.550 -0.240
SiH4 Silane 4.539 4.777 -0.238
CH2Br2 dibromomethane 8.446 8.680 -0.234
CH3Br methyl bromide 5.385 5.610 -0.225
CH3OCH3 Dimethyl ether 4.942 5.160 -0.217
H2Se Hydrogen selenide 4.566 4.770 -0.204
CS2 Carbon disulfide 8.546 8.749 -0.203
CH3CH2CHO Propanal 6.148 6.350 -0.202
C2H4O Ethylene oxide 4.233 4.431 -0.197
CH3CH2OH Ethanol 4.915 5.112 -0.197
O2 Oxygen diatomic 1.377 1.562 -0.185
O2 Oxygen diatomic 1.377 1.562 -0.185
C2H5CN ethyl cyanide 6.092 6.240 -0.148
CH2F2 Methane, difluoro- 2.615 2.761 -0.146
C2H4 Ethylene 4.045 4.188 -0.143
C2H4 Ethylene 4.045 4.188 -0.143
H2CO Formaldehyde 2.629 2.770 -0.141
H2CO Formaldehyde 2.630 2.770 -0.140
CH3CH2SH ethanethiol 7.246 7.380 -0.134
C4H10O Ethoxy ethane 8.601 8.730 -0.128
NO Nitric oxide 1.572 1.698 -0.127
CH3CH2SH ethanethiol 7.255 7.380 -0.124
CH2CHCH3 Propene 5.872 5.990 -0.117
HCN Hydrogen cyanide 2.493 2.593 -0.100
HCN Hydrogen cyanide 2.493 2.593 -0.100
C2H2 Acetylene 3.400 3.487 -0.086
HBr hydrogen bromide 3.530 3.616 -0.086
CH3COCH3 Acetone 6.187 6.270 -0.082
GeF4 Germanium tetrafluoride 3.969 4.050 -0.080
CH3OH Methyl alcohol 3.132 3.210 -0.078
CH3OH Methyl alcohol 3.132 3.210 -0.078
CH2CHCHO Acrolein 6.303 6.379 -0.076
NF3 Nitrogen trifluoride 2.745 2.810 -0.064
C2H5Br Ethyl bromide 7.224 7.280 -0.057
CH3Cl Methyl chloride 4.365 4.416 -0.051
C4H4O Furan 7.179 7.230 -0.051
CH3Cl Methyl chloride 4.366 4.416 -0.050
CHF3 Methane, trifluoro- 2.751 2.801 -0.050
H2O Water 1.455 1.501 -0.047
H2O Water 1.455 1.501 -0.046
Cl2 Chlorine diatomic 4.564 4.610 -0.046
C6H5CHO benzaldehyde 12.756 12.800 -0.044
CH3F Methyl fluoride 2.500 2.540 -0.040
CH3F Methyl fluoride 2.502 2.540 -0.038
C2H6 Ethane 4.194 4.226 -0.032
C2H6 Ethane 4.194 4.226 -0.032
CH3SOCH3 Dimethyl sulfoxide 7.938 7.969 -0.031
C3H7OH 1-Propanol 6.645 6.670 -0.025
CH2CO Ketene 4.378 4.400 -0.022
H2 Hydrogen diatomic 0.766 0.787 -0.021
CF3Br Bromotrifluoromethane 5.629 5.650 -0.021
H2S Hydrogen sulfide 3.612 3.631 -0.019
CH4 Methane 2.448 2.448 -0.000
CH4 Methane 2.448 2.448 0.000
CF3Cl Methane, chlorotrifluoro- 4.650 4.650 0.000
N2O Nitrous oxide 3.001 2.998 0.003
C4H8O2 Ethyl acetate 8.633 8.620 0.013
NH3 Ammonia 2.124 2.103 0.021
CO Carbon monoxide 1.975 1.953 0.022
NH3 Ammonia 2.125 2.103 0.022
H2S Hydrogen sulfide 3.655 3.631 0.025
N2 Nitrogen diatomic 1.735 1.710 0.025
N2 Nitrogen diatomic 1.735 1.710 0.025
CH3CN Acetonitrile 4.312 4.280 0.032
HCOOH Formic acid 3.364 3.319 0.045
HF Hydrogen fluoride 0.846 0.800 0.046
F2 Fluorine diatomic 1.209 1.160 0.049
C3H8 Propane 5.972 5.921 0.051
CH3NH2 methyl amine 3.809 3.754 0.056
SF6 Sulfur Hexafluoride 4.557 4.490 0.067
HCl Hydrogen chloride 2.583 2.515 0.068
HCl Hydrogen chloride 2.583 2.515 0.069
SO2 Sulfur dioxide 3.989 3.882 0.107
HCOOH Formic acid 3.429 3.319 0.109
CF2Cl2 difluorodichloromethane 6.528 6.370 0.157
Br2 Bromine diatomic 6.593 6.431 0.162
OCS Carbonyl sulfide 5.255 5.090 0.165
CO2 Carbon dioxide 2.684 2.507 0.177
CO2 Carbon dioxide 2.684 2.507 0.177
CH3CHO Acetaldehyde 4.460 4.278 0.182
GeH4 Germane 4.963 4.770 0.193
SO3 Sulfur trioxide 4.496 4.297 0.198
CHCl3 Chloroform 8.356 8.129 0.227
PF5 Phosphorus pentafluoride 3.902 3.650 0.252
CH3SH Methanethiol 5.441 5.186 0.254
CH2CCH2 allene 5.947 5.690 0.257
PH3 Phosphine 4.496 4.237 0.260
As4 Arsenic tetramer 17.573 17.293 0.280
C6H6 Benzene 10.249 9.959 0.290
CCl4 Carbon tetrachloride 10.299 10.002 0.296