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

Comparison of polarizabilities for B3LYPultrafine/daug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 31.845 39.999 -8.154
SiH3Cl chlorosilane 6.420 9.113 -2.693
CS2 Carbon disulfide 8.298 8.749 -0.451
BCl3 Borane, trichloro- 8.403 8.700 -0.297
BrCN Cyanogen bromide 5.583 5.824 -0.240
N2O4 Dinitrogen tetroxide 6.307 6.495 -0.188
C3H6 Cyclopropane 5.454 5.640 -0.186
C2H4S Thiirane 6.757 6.910 -0.152
C2H4O Ethylene oxide 4.298 4.431 -0.133
B2H6 Diborane 5.005 5.115 -0.110
B2H6 Diborane 5.006 5.115 -0.110
NO2 Nitrogen dioxide 2.806 2.910 -0.105
N2O Nitrous oxide 2.898 2.998 -0.100
CH2CO Ketene 4.311 4.400 -0.088
H2CO Formaldehyde 2.696 2.770 -0.074
H2CO Formaldehyde 2.696 2.770 -0.074
AsH3 Arsine 5.396 5.468 -0.072
CH2Cl2 Methylene chloride 6.591 6.659 -0.069
CH2CHCHO Acrolein 6.315 6.379 -0.064
CH2F2 Methane, difluoro- 2.698 2.761 -0.062
CH3CH2OH Ethanol 5.054 5.112 -0.059
CH3SCH3 Dimethyl sulfide 7.497 7.550 -0.053
CH3CCH propyne 5.501 5.550 -0.049
CH3OCH3 Dimethyl ether 5.112 5.160 -0.048
HCN Hydrogen cyanide 2.546 2.593 -0.047
HCN Hydrogen cyanide 2.546 2.593 -0.047
Si2H6 disilane 9.369 9.410 -0.041
CH3CH2CHO Propanal 6.319 6.350 -0.030
C2H4 Ethylene 4.166 4.188 -0.022
C2H4 Ethylene 4.166 4.188 -0.021
SiH4 Silane 4.762 4.777 -0.015
H2O Water 1.490 1.501 -0.011
H2O Water 1.490 1.501 -0.011
CH3Br methyl bromide 5.602 5.610 -0.008
H2Se Hydrogen selenide 4.764 4.770 -0.006
SO2 Sulfur dioxide 3.877 3.882 -0.005
CH3OH Methyl alcohol 3.219 3.210 0.009
C2H5CN ethyl cyanide 6.249 6.240 0.009
CO Carbon monoxide 1.963 1.953 0.010
CH3OH Methyl alcohol 3.219 3.210 0.010
C2H2 Acetylene 3.506 3.487 0.019
OCS Carbonyl sulfide 5.117 5.090 0.027
CHF3 Methane, trifluoro- 2.835 2.801 0.034
H2 Hydrogen diatomic 0.822 0.787 0.035
O2 Oxygen diatomic 1.597 1.562 0.036
O2 Oxygen diatomic 1.598 1.562 0.036
C4H4O Furan 7.267 7.230 0.037
CH3F Methyl fluoride 2.579 2.540 0.039
CH3F Methyl fluoride 2.579 2.540 0.039
NF3 Nitrogen trifluoride 2.858 2.810 0.049
NO Nitric oxide 1.754 1.698 0.056
HBr hydrogen bromide 3.676 3.616 0.061
N2 Nitrogen diatomic 1.771 1.710 0.061
N2 Nitrogen diatomic 1.771 1.710 0.061
CO2 Carbon dioxide 2.571 2.507 0.063
CO2 Carbon dioxide 2.571 2.507 0.064
SO3 Sulfur trioxide 4.362 4.297 0.065
HCOOH Formic acid 3.395 3.319 0.076
HF Hydrogen fluoride 0.876 0.800 0.076
CH3COCH3 Acetone 6.347 6.270 0.077
CH4 Methane 2.526 2.448 0.078
CH4 Methane 2.527 2.448 0.079
CH2CHCH3 Propene 6.069 5.990 0.079
H2S Hydrogen sulfide 3.710 3.631 0.080
CH3Cl Methyl chloride 4.497 4.416 0.081
CH3Cl Methyl chloride 4.497 4.416 0.081
CH3CH2SH ethanethiol 7.461 7.380 0.081
NH3 Ammonia 2.186 2.103 0.084
NH3 Ammonia 2.187 2.103 0.084
Cl2 Chlorine diatomic 4.695 4.610 0.085
C2H6 Ethane 4.312 4.226 0.085
C2H6 Ethane 4.312 4.226 0.085
CH3CH2SH ethanethiol 7.486 7.380 0.107
GeF4 Germanium tetrafluoride 4.158 4.050 0.108
CH2CHCHO Acrolein 6.491 6.379 0.111
F2 Fluorine diatomic 1.280 1.160 0.120
H2S Hydrogen sulfide 3.771 3.631 0.140
CH3CN Acetonitrile 4.424 4.280 0.145
C4H10O Ethoxy ethane 8.875 8.730 0.145
HCOOH Formic acid 3.474 3.319 0.154
HCl Hydrogen chloride 2.670 2.515 0.155
HCl Hydrogen chloride 2.670 2.515 0.155
CF3Cl Methane, chlorotrifluoro- 4.806 4.650 0.156
C3H7OH 1-Propanol 6.827 6.670 0.158
CH3NH2 methyl amine 3.919 3.754 0.165
CH3SOCH3 Dimethyl sulfoxide 8.144 7.969 0.175
CH2Br2 dibromomethane 8.870 8.680 0.190
C4H8O2 Ethyl acetate 8.816 8.620 0.196
C3H8 Propane 6.139 5.921 0.217
SF6 Sulfur Hexafluoride 4.734 4.490 0.244
C2H5Br Ethyl bromide 7.539 7.280 0.258
CH3CHO Acetaldehyde 4.591 4.278 0.313
C6H6 Benzene 10.281 9.959 0.322
PF5 Phosphorus pentafluoride 4.016 3.650 0.366
CF2Cl2 difluorodichloromethane 6.766 6.370 0.395
PH3 Phosphine 4.635 4.237 0.398
Br2 Bromine diatomic 6.837 6.431 0.405
CH3SH Methanethiol 5.594 5.186 0.408
CH2CCH2 allene 6.124 5.690 0.434
GeH4 Germane 5.299 4.770 0.529
CHCl3 Chloroform 8.671 8.129 0.541
As4 Arsenic tetramer 17.859 17.293 0.566
CCl4 Carbon tetrachloride 10.684 10.002 0.681
N2 Nitrogen diatomic 2.890 1.710 1.180