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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for wB97X-D/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 35.877 39.999 -4.123
SiH3Cl chlorosilane 6.412 9.113 -2.701
N2O4 Dinitrogen tetroxide 6.000 6.495 -0.495
CS2 Carbon disulfide 8.269 8.749 -0.480
BCl3 Borane, trichloro- 8.234 8.700 -0.466
BrCN Cyanogen bromide 5.536 5.824 -0.287
C2H4S Thiirane 6.684 6.910 -0.226
CH2Cl2 Methylene chloride 6.452 6.659 -0.207
C3H6 Cyclopropane 5.459 5.640 -0.181
CH3SCH3 Dimethyl sulfide 7.376 7.550 -0.174
C2H4O Ethylene oxide 4.265 4.431 -0.165
NO2 Nitrogen dioxide 2.785 2.910 -0.125
CH3CH2OH Ethanol 4.998 5.112 -0.114
CH3OCH3 Dimethyl ether 5.046 5.160 -0.113
H2S Hydrogen sulfide 3.521 3.631 -0.110
CH3Br methyl bromide 5.502 5.610 -0.108
CH2CHCHO Acrolein 6.272 6.379 -0.107
H2CO Formaldehyde 2.664 2.770 -0.106
H2CO Formaldehyde 2.666 2.770 -0.104
CH2F2 Methane, difluoro- 2.666 2.761 -0.095
N2O Nitrous oxide 2.908 2.998 -0.090
AsH3 Arsine 5.380 5.468 -0.088
CH3CH2CHO Propanal 6.270 6.350 -0.080
CH2CO Ketene 4.334 4.400 -0.066
CH2Br2 dibromomethane 8.614 8.680 -0.066
H2Se Hydrogen selenide 4.705 4.770 -0.065
H2O Water 1.447 1.501 -0.054
H2O Water 1.448 1.501 -0.053
NF3 Nitrogen trifluoride 2.767 2.810 -0.042
Si2H6 disilane 9.373 9.410 -0.037
CH3OH Methyl alcohol 3.176 3.210 -0.034
CH3OH Methyl alcohol 3.180 3.210 -0.030
CH3CCH propyne 5.521 5.550 -0.029
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCN Hydrogen cyanide 2.566 2.593 -0.027
C6H5CHO benzaldehyde 12.785 12.800 -0.015
HBr hydrogen bromide 3.602 3.616 -0.014
CH3CH2SH ethanethiol 7.366 7.380 -0.014
CHF3 Methane, trifluoro- 2.791 2.801 -0.010
CH3CH2SH ethanethiol 7.370 7.380 -0.010
B2H6 Diborane 5.108 5.115 -0.007
CH3F Methyl fluoride 2.544 2.540 0.004
Cl2 Chlorine diatomic 4.614 4.610 0.004
C4H4O Furan 7.235 7.230 0.005
C2H5CN ethyl cyanide 6.245 6.240 0.005
B2H6 Diborane 5.121 5.115 0.005
C2H4 Ethylene 4.195 4.188 0.007
HCOOH Formic acid 3.327 3.319 0.008
C2H4 Ethylene 4.197 4.188 0.009
CH3COCH3 Acetone 6.280 6.270 0.010
CO Carbon monoxide 1.966 1.953 0.013
OCS Carbonyl sulfide 5.107 5.090 0.016
O2 Oxygen diatomic 1.580 1.562 0.018
SO2 Sulfur dioxide 3.902 3.882 0.019
O2 Oxygen diatomic 1.584 1.562 0.023
CH3F Methyl fluoride 2.564 2.540 0.024
CH3Cl Methyl chloride 4.441 4.416 0.025
CH3Cl Methyl chloride 4.447 4.416 0.031
CH3SOCH3 Dimethyl sulfoxide 8.004 7.969 0.035
H2 Hydrogen diatomic 0.826 0.787 0.038
C4H10O Ethoxy ethane 8.771 8.730 0.041
NO Nitric oxide 1.741 1.698 0.043
SiH4 Silane 4.821 4.777 0.043
HF Hydrogen fluoride 0.844 0.800 0.044
NH3 Ammonia 2.146 2.103 0.044
NH3 Ammonia 2.149 2.103 0.046
CO2 Carbon dioxide 2.563 2.507 0.056
C2H2 Acetylene 3.548 3.487 0.061
CO2 Carbon dioxide 2.569 2.507 0.062
CF3Cl Methane, chlorotrifluoro- 4.719 4.650 0.069
GeF4 Germanium tetrafluoride 4.122 4.050 0.072
HCOOH Formic acid 3.394 3.319 0.074
N2 Nitrogen diatomic 1.788 1.710 0.078
N2 Nitrogen diatomic 1.788 1.710 0.078
CH2CHCHO Acrolein 6.458 6.379 0.079
CH2CHCH3 Propene 6.074 5.990 0.084
C2H6 Ethane 4.312 4.226 0.086
C3H7OH 1-Propanol 6.758 6.670 0.088
H2S Hydrogen sulfide 3.719 3.631 0.088
F2 Fluorine diatomic 1.250 1.160 0.090
C2H6 Ethane 4.318 4.226 0.092
CH4 Methane 2.543 2.448 0.095
CH4 Methane 2.545 2.448 0.097
C4H8O2 Ethyl acetate 8.718 8.620 0.098
CH3NH2 methyl amine 3.865 3.754 0.111
C2H5Br Ethyl bromide 7.392 7.280 0.112
HCl Hydrogen chloride 2.630 2.515 0.115
HCl Hydrogen chloride 2.634 2.515 0.119
SO3 Sulfur trioxide 4.436 4.297 0.139
CH3CN Acetonitrile 4.435 4.280 0.155
C3H8 Propane 6.123 5.921 0.201
CF2Cl2 difluorodichloromethane 6.619 6.370 0.248
CH3CHO Acetaldehyde 4.533 4.278 0.255
Br2 Bromine diatomic 6.691 6.431 0.260
As4 Arsenic tetramer 17.569 17.293 0.276
SF6 Sulfur Hexafluoride 4.790 4.490 0.300
CHCl3 Chloroform 8.452 8.129 0.323
CH3SH Methanethiol 5.519 5.186 0.332
C6H6 Benzene 10.295 9.959 0.336
PH3 Phosphine 4.622 4.237 0.385
CCl4 Carbon tetrachloride 10.393 10.002 0.391
PF5 Phosphorus pentafluoride 4.115 3.650 0.465
CH2CCH2 allene 6.160 5.690 0.470
GeH4 Germane 5.268 4.770 0.498
N2 Nitrogen diatomic 3.285 1.710 1.575