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

Comparison of polarizabilities for TPSSh/aug-cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 35.257 39.999 -4.742
SiH3Cl chlorosilane 6.314 9.113 -2.799
CS2 Carbon disulfide 8.173 8.749 -0.576
BCl3 Borane, trichloro- 8.365 8.700 -0.335
O3 Ozone 2.782 3.079 -0.297
BrCN Cyanogen bromide 5.558 5.824 -0.266
C2H4S Thiirane 6.671 6.910 -0.239
Si2H6 disilane 9.197 9.410 -0.212
C3H6 Cyclopropane 5.445 5.640 -0.195
AsH3 Arsine 5.304 5.468 -0.164
B2H6 Diborane 4.969 5.115 -0.146
B2H6 Diborane 4.972 5.115 -0.144
CH2Cl2 Methylene chloride 6.524 6.659 -0.135
N2O4 Dinitrogen tetroxide 6.360 6.495 -0.135
C2H4O Ethylene oxide 4.298 4.431 -0.133
NO2 Nitrogen dioxide 2.782 2.910 -0.128
CH2CO Ketene 4.286 4.400 -0.114
N2O Nitrous oxide 2.884 2.998 -0.114
N2O Nitrous oxide 2.884 2.998 -0.114
CH3SCH3 Dimethyl sulfide 7.437 7.550 -0.114
SiH4 Silane 4.668 4.777 -0.109
H2Se Hydrogen selenide 4.669 4.770 -0.101
CH3Br methyl bromide 5.520 5.610 -0.090
H2CO Formaldehyde 2.687 2.770 -0.083
CH2CHCHO Acrolein 6.306 6.379 -0.074
CH3CCH propyne 5.483 5.550 -0.067
C2H4 Ethylene 4.130 4.188 -0.057
HCN Hydrogen cyanide 2.538 2.593 -0.055
HCN Hydrogen cyanide 2.538 2.593 -0.055
CH2F2 Methane, difluoro- 2.707 2.761 -0.054
CH3CH2OH Ethanol 5.059 5.112 -0.054
SO2 Sulfur dioxide 3.832 3.882 -0.050
CH3OCH3 Dimethyl ether 5.110 5.160 -0.050
CH3CH2CH2CH3 Butane 7.982 8.020 -0.038
OCS Carbonyl sulfide 5.058 5.090 -0.032
H2+ Hydrogen cation 0.439 0.469 -0.031
C2N2 Cyanogen 4.986 5.015 -0.029
CH3CH2CHO Propanal 6.327 6.350 -0.023
H2O Water 1.482 1.501 -0.019
HBr hydrogen bromide 3.599 3.616 -0.017
C2H2 Acetylene 3.478 3.487 -0.009
CO Carbon monoxide 1.952 1.953 -0.001
C4H4O Furan 7.239 7.230 0.009
CH3OH Methyl alcohol 3.220 3.210 0.010
C2H5CN ethyl cyanide 6.258 6.240 0.018
CH3CH2SH ethanethiol 7.398 7.380 0.019
O2 Oxygen diatomic 1.583 1.562 0.021
SO3 Sulfur trioxide 4.320 4.297 0.022
CH3Cl Methyl chloride 4.448 4.416 0.033
CH3Cl Methyl chloride 4.449 4.416 0.033
NO Nitric oxide 1.733 1.698 0.035
CH3F Methyl fluoride 2.578 2.540 0.039
CH3F Methyl fluoride 2.579 2.540 0.039
CHF3 Methane, trifluoro- 2.848 2.801 0.047
N2H4 Hydrazine 3.512 3.460 0.052
N2 Nitrogen diatomic 1.763 1.710 0.053
N2 Nitrogen diatomic 1.763 1.710 0.053
CH2CHCH3 Propene 6.043 5.990 0.053
CO2 Carbon dioxide 2.563 2.507 0.056
NF3 Nitrogen trifluoride 2.866 2.810 0.056
CH3NO2 Methane, nitro- 4.858 4.800 0.058
As4 Arsenic tetramer 17.351 17.293 0.058
HF Hydrogen fluoride 0.861 0.800 0.061
CH2Br2 dibromomethane 8.743 8.680 0.063
CH4 Methane 2.511 2.448 0.063
CH4 Methane 2.512 2.448 0.064
H2S Hydrogen sulfide 3.698 3.631 0.067
NH3 Ammonia 2.173 2.103 0.070
C2H6 Ethane 4.301 4.226 0.075
C2H6 Ethane 4.301 4.226 0.075
HCOOH Formic acid 3.396 3.319 0.076
HCOOH Formic acid 3.396 3.319 0.077
S Sulfur atom 2.982 2.900 0.082
C6H5CHO benzaldehyde 12.897 12.800 0.097
F2 Fluorine diatomic 1.259 1.160 0.098
CH3COCH3 Acetone 6.369 6.270 0.099
CH2CHCHO Acrolein 6.480 6.379 0.101
HCl Hydrogen chloride 2.624 2.515 0.110
GeF4 Germanium tetrafluoride 4.181 4.050 0.131
CH3SOCH3 Dimethyl sulfoxide 8.104 7.969 0.134
CH3CN Acetonitrile 4.424 4.280 0.145
CF3Cl Methane, chlorotrifluoro- 4.803 4.650 0.153
CH3NH2 methyl amine 3.912 3.754 0.158
HCOOH Formic acid 3.478 3.319 0.159
C4H10O Ethoxy ethane 8.892 8.730 0.162
C3H7OH 1-Propanol 6.838 6.670 0.168
C2H5Br Ethyl bromide 7.458 7.280 0.178
SF6 Sulfur Hexafluoride 4.698 4.490 0.208
CF3Br Bromotrifluoromethane 5.860 5.650 0.210
C3H8 Propane 6.131 5.921 0.210
C3H8 Propane 6.132 5.921 0.210
C4H8O2 Ethyl acetate 8.852 8.620 0.232
Br2 Bromine diatomic 6.670 6.431 0.239
C6H6 Benzene 10.234 9.959 0.275
P Phosphorus atom 3.927 3.630 0.297
C3H6O3 1,3,5-Trioxane 7.325 7.020 0.306
PH3 Phosphine 4.548 4.237 0.311
PH3 Phosphine 4.549 4.237 0.313
CH3CHO Acetaldehyde 4.594 4.278 0.316
CH3SH Methanethiol 5.527 5.186 0.340
CH3SH Methanethiol 5.527 5.186 0.341
CF2Cl2 difluorodichloromethane 6.737 6.370 0.366
PF5 Phosphorus pentafluoride 4.022 3.650 0.372
CH2CCH2 allene 6.076 5.690 0.386
GeH4 Germane 5.207 4.770 0.437
GeH4 Germane 5.209 4.770 0.439
CHCl3 Chloroform 8.593 8.129 0.464
CCl4 Carbon tetrachloride 10.596 10.002 0.594
N2 Nitrogen diatomic 2.466 1.710 0.756