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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 PBEPBE/daug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 33.197 39.999 -6.802
SiH3Cl chlorosilane 6.687 9.113 -2.426
CS2 Carbon disulfide 8.343 8.749 -0.406
BrCN Cyanogen bromide 5.770 5.824 -0.054
BCl3 Borane, trichloro- 8.666 8.700 -0.034
N2O Nitrous oxide 2.989 2.998 -0.009
NO2 Nitrogen dioxide 2.907 2.910 -0.004
C2H4S Thiirane 6.914 6.910 0.004
C3H6 Cyclopropane 5.653 5.640 0.013
HCN Hydrogen cyanide 2.625 2.593 0.032
HCN Hydrogen cyanide 2.625 2.593 0.032
CH2CO Ketene 4.446 4.400 0.046
C2H4O Ethylene oxide 4.497 4.431 0.066
H2CO Formaldehyde 2.836 2.770 0.067
H2CO Formaldehyde 2.836 2.770 0.067
H2 Hydrogen diatomic 0.855 0.787 0.068
C2H4 Ethylene 4.262 4.188 0.074
AsH3 Arsine 5.543 5.468 0.075
C2H4 Ethylene 4.263 4.188 0.075
CO Carbon monoxide 2.035 1.953 0.082
O2 Oxygen diatomic 1.649 1.562 0.087
O2 Oxygen diatomic 1.649 1.562 0.088
H2O Water 1.596 1.501 0.094
H2O Water 1.596 1.501 0.094
C2H2 Acetylene 3.589 3.487 0.103
CH2F2 Methane, difluoro- 2.869 2.761 0.108
CH2Cl2 Methylene chloride 6.770 6.659 0.111
OCS Carbonyl sulfide 5.202 5.090 0.111
B2H6 Diborane 5.228 5.115 0.112
B2H6 Diborane 5.228 5.115 0.113
N2 Nitrogen diatomic 1.823 1.710 0.113
N2 Nitrogen diatomic 1.823 1.710 0.113
CH3Br methyl bromide 5.724 5.610 0.114
H2Se Hydrogen selenide 4.890 4.770 0.120
Cl2 Chlorine diatomic 4.744 4.610 0.134
HF Hydrogen fluoride 0.941 0.800 0.141
NO Nitric oxide 1.845 1.698 0.147
HBr hydrogen bromide 3.765 3.616 0.149
CH3CCH propyne 5.707 5.550 0.157
N2O4 Dinitrogen tetroxide 6.661 6.495 0.167
H2S Hydrogen sulfide 3.797 3.631 0.167
F2 Fluorine diatomic 1.330 1.160 0.169
CO2 Carbon dioxide 2.677 2.507 0.170
CO2 Carbon dioxide 2.677 2.507 0.170
SO2 Sulfur dioxide 4.057 3.882 0.174
CH3F Methyl fluoride 2.714 2.540 0.175
CH3F Methyl fluoride 2.715 2.540 0.175
CH4 Methane 2.627 2.448 0.179
CH4 Methane 2.628 2.448 0.180
CH3OH Methyl alcohol 3.392 3.210 0.182
CH3OH Methyl alcohol 3.392 3.210 0.182
CH3SCH3 Dimethyl sulfide 7.742 7.550 0.192
CH3Cl Methyl chloride 4.609 4.416 0.193
CH3Cl Methyl chloride 4.610 4.416 0.194
CH2CHCHO Acrolein 6.577 6.379 0.198
CH3CH2OH Ethanol 5.318 5.112 0.206
NH3 Ammonia 2.317 2.103 0.214
NH3 Ammonia 2.317 2.103 0.214
HCl Hydrogen chloride 2.737 2.515 0.222
HCl Hydrogen chloride 2.737 2.515 0.222
CHF3 Methane, trifluoro- 3.030 2.801 0.230
SiH4 Silane 5.008 4.777 0.230
H2S Hydrogen sulfide 3.870 3.631 0.239
CH3OCH3 Dimethyl ether 5.400 5.160 0.240
C4H4O Furan 7.487 7.230 0.257
C2H6 Ethane 4.484 4.226 0.258
C2H6 Ethane 4.485 4.226 0.258
NF3 Nitrogen trifluoride 3.070 2.810 0.260
C2H5CN ethyl cyanide 6.509 6.240 0.269
CH2CHCH3 Propene 6.275 5.990 0.286
HCOOH Formic acid 3.606 3.319 0.287
CH3CH2CHO Propanal 6.658 6.350 0.308
SO3 Sulfur trioxide 4.614 4.297 0.317
CH3CN Acetonitrile 4.604 4.280 0.324
CH3CH2SH ethanethiol 7.712 7.380 0.332
CH3NH2 methyl amine 4.118 3.754 0.364
CH2CHCHO Acrolein 6.745 6.379 0.365
CH3CH2SH ethanethiol 7.755 7.380 0.376
CF3Cl Methane, chlorotrifluoro- 5.037 4.650 0.387
HCOOH Formic acid 3.709 3.319 0.390
Si2H6 disilane 9.820 9.410 0.411
CH2Br2 dibromomethane 9.103 8.680 0.423
CH3COCH3 Acetone 6.698 6.270 0.429
GeF4 Germanium tetrafluoride 4.520 4.050 0.470
Br2 Bromine diatomic 6.910 6.431 0.479
C3H8 Propane 6.403 5.921 0.482
C2H5Br Ethyl bromide 7.770 7.280 0.489
C3H7OH 1-Propanol 7.169 6.670 0.500
PH3 Phosphine 4.765 4.237 0.528
CH3SH Methanethiol 5.750 5.186 0.563
C6H6 Benzene 10.526 9.959 0.566
C6H5CHO benzaldehyde 13.371 12.800 0.571
CH2CCH2 allene 6.264 5.690 0.574
CH3CHO Acetaldehyde 4.862 4.278 0.584
CH3SOCH3 Dimethyl sulfoxide 8.566 7.969 0.597
SF6 Sulfur Hexafluoride 5.112 4.490 0.622
C4H10O Ethoxy ethane 9.356 8.730 0.626
As4 Arsenic tetramer 17.924 17.293 0.631
CF2Cl2 difluorodichloromethane 7.020 6.370 0.650
C4H8O2 Ethyl acetate 9.292 8.620 0.672
PF5 Phosphorus pentafluoride 4.349 3.650 0.699
GeH4 Germane 5.513 4.770 0.743
CHCl3 Chloroform 8.924 8.129 0.795
N2 Nitrogen diatomic 2.544 1.710 0.834
CCl4 Carbon tetrachloride 10.989 10.002 0.987