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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 PBE1PBE/daug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 33.550 39.999 -6.449
SiH3Cl chlorosilane 6.367 9.113 -2.747
CS2 Carbon disulfide 8.154 8.749 -0.595
BCl3 Borane, trichloro- 8.229 8.700 -0.471
BrCN Cyanogen bromide 5.487 5.824 -0.337
C2H4S Thiirane 6.606 6.910 -0.303
C3H6 Cyclopropane 5.388 5.640 -0.252
CH2Cl2 Methylene chloride 6.420 6.659 -0.239
C2H4O Ethylene oxide 4.231 4.431 -0.200
CH3SCH3 Dimethyl sulfide 7.357 7.550 -0.193
CH2CHCHO Acrolein 6.210 6.379 -0.169
NO2 Nitrogen dioxide 2.748 2.910 -0.163
CH2CO Ketene 4.245 4.400 -0.155
N2O Nitrous oxide 2.845 2.998 -0.152
CH3Br methyl bromide 5.472 5.610 -0.138
CH3CH2OH Ethanol 4.982 5.112 -0.130
AsH3 Arsine 5.342 5.468 -0.126
CH3OCH3 Dimethyl ether 5.040 5.160 -0.120
H2CO Formaldehyde 2.654 2.770 -0.116
H2CO Formaldehyde 2.654 2.770 -0.116
CH3CH2CHO Propanal 6.237 6.350 -0.113
CH3CCH propyne 5.439 5.550 -0.111
CH2F2 Methane, difluoro- 2.651 2.761 -0.109
H2Se Hydrogen selenide 4.677 4.770 -0.093
B2H6 Diborane 5.023 5.115 -0.092
SO2 Sulfur dioxide 3.791 3.882 -0.092
B2H6 Diborane 5.024 5.115 -0.092
HCN Hydrogen cyanide 2.511 2.593 -0.082
HCN Hydrogen cyanide 2.512 2.593 -0.082
C4H4O Furan 7.152 7.230 -0.078
C2H4 Ethylene 4.112 4.188 -0.076
C2H4 Ethylene 4.113 4.188 -0.075
OCS Carbonyl sulfide 5.026 5.090 -0.064
NF3 Nitrogen trifluoride 2.749 2.810 -0.061
C2H5CN ethyl cyanide 6.179 6.240 -0.061
CH2Br2 dibromomethane 8.621 8.680 -0.059
Cl2 Chlorine diatomic 4.555 4.610 -0.055
H2O Water 1.449 1.501 -0.052
H2O Water 1.449 1.501 -0.052
CH3CH2SH ethanethiol 7.330 7.380 -0.050
SO3 Sulfur trioxide 4.248 4.297 -0.050
Si2H6 disilane 9.366 9.410 -0.043
CH3OH Methyl alcohol 3.168 3.210 -0.042
CH3OH Methyl alcohol 3.168 3.210 -0.042
C2H2 Acetylene 3.455 3.487 -0.032
CH3CH2SH ethanethiol 7.350 7.380 -0.030
CHF3 Methane, trifluoro- 2.773 2.801 -0.028
GeF4 Germanium tetrafluoride 4.026 4.050 -0.024
CH3SOCH3 Dimethyl sulfoxide 7.947 7.969 -0.023
CO Carbon monoxide 1.937 1.953 -0.017
CH3Cl Methyl chloride 4.401 4.416 -0.015
CH3Cl Methyl chloride 4.401 4.416 -0.015
HBr hydrogen bromide 3.602 3.616 -0.014
CH3COCH3 Acetone 6.259 6.270 -0.011
HCOOH Formic acid 3.321 3.319 0.002
O2 Oxygen diatomic 1.567 1.562 0.005
O2 Oxygen diatomic 1.567 1.562 0.005
SiH4 Silane 4.783 4.777 0.005
CH3F Methyl fluoride 2.548 2.540 0.008
CH3F Methyl fluoride 2.548 2.540 0.008
CH2CHCHO Acrolein 6.389 6.379 0.010
CH2CHCH3 Propene 6.001 5.990 0.011
CO2 Carbon dioxide 2.525 2.507 0.018
CO2 Carbon dioxide 2.525 2.507 0.018
H2S Hydrogen sulfide 3.650 3.631 0.019
NO Nitric oxide 1.724 1.698 0.026
C4H10O Ethoxy ethane 8.759 8.730 0.030
NH3 Ammonia 2.133 2.103 0.030
NH3 Ammonia 2.133 2.103 0.030
H2 Hydrogen diatomic 0.820 0.787 0.032
CF3Cl Methane, chlorotrifluoro- 4.683 4.650 0.033
N2 Nitrogen diatomic 1.746 1.710 0.036
N2 Nitrogen diatomic 1.746 1.710 0.036
C2H6 Ethane 4.272 4.226 0.046
C2H6 Ethane 4.272 4.226 0.046
HF Hydrogen fluoride 0.852 0.800 0.052
CH4 Methane 2.506 2.448 0.058
CH4 Methane 2.506 2.448 0.058
C4H8O2 Ethyl acetate 8.687 8.620 0.068
H2S Hydrogen sulfide 3.698 3.631 0.068
C3H7OH 1-Propanol 6.740 6.670 0.070
HCOOH Formic acid 3.395 3.319 0.075
As4 Arsenic tetramer 17.369 17.293 0.076
F2 Fluorine diatomic 1.239 1.160 0.078
SF6 Sulfur Hexafluoride 4.569 4.490 0.079
CF3Br Bromotrifluoromethane 5.731 5.650 0.080
C2H5Br Ethyl bromide 7.372 7.280 0.092
HCl Hydrogen chloride 2.611 2.515 0.097
CH3CN Acetonitrile 4.377 4.280 0.097
HCl Hydrogen chloride 2.612 2.515 0.098
CH3NH2 methyl amine 3.854 3.754 0.100
C3H8 Propane 6.080 5.921 0.159
C6H6 Benzene 10.140 9.959 0.180
CF2Cl2 difluorodichloromethane 6.581 6.370 0.210
Br2 Bromine diatomic 6.644 6.431 0.213
CH3CHO Acetaldehyde 4.522 4.278 0.244
PF5 Phosphorus pentafluoride 3.920 3.650 0.270
CHCl3 Chloroform 8.427 8.129 0.298
CH3SH Methanethiol 5.486 5.186 0.300
PH3 Phosphine 4.588 4.237 0.351
CH2CCH2 allene 6.041 5.690 0.351
CCl4 Carbon tetrachloride 10.371 10.002 0.369
GeH4 Germane 5.266 4.770 0.496
N2 Nitrogen diatomic 2.958 1.710 1.248