National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for TPSSh/aug-cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.919    
NaLi lithium sodium 35.194 39.999 -4.806
ClF3 Chlorine trifluoride 4.292 7.483 -3.191
SiH3Cl chlorosilane 6.319 9.113 -2.795
ClF3 Chlorine trifluoride 4.880 7.483 -2.603
BeH2 beryllium dihydride 3.060 4.340 -1.281
CS2 Carbon disulfide 8.069 8.749 -0.680
CSe2 Carbon diselenide 10.599 11.269 -0.670
HCCCl Chloroacetylene 5.484 6.070 -0.585
BCl3 Borane, trichloro- 8.184 8.700 -0.516
O3 Ozone 2.691 3.079 -0.388
BrCN Cyanogen bromide 5.467 5.824 -0.356
CH2Cl2 Methylene chloride 6.334 6.659 -0.325
H2Se Hydrogen selenide 4.490 4.770 -0.280
C2H4S Thiirane 6.630 6.910 -0.280
HBr hydrogen bromide 3.345 3.616 -0.271
CH3Br methyl bromide 5.341 5.610 -0.269
Cl2 Chlorine diatomic 4.372 4.610 -0.238
AsH3 Arsine 5.236 5.468 -0.232
AsCl3 Arsenous trichloride 11.162 11.370 -0.209
CH2Br2 dibromomethane 8.476 8.680 -0.204
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.309 6.499 -0.191
NO2 Nitrogen dioxide 2.724 2.910 -0.186
NO2 Nitrogen dioxide 2.724 2.910 -0.186
CH3CH2CH2CN Butanenitrile 8.224 8.400 -0.176
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.326 6.499 -0.173
N2O4 Dinitrogen tetroxide 6.339 6.495 -0.156
C3H6 Cyclopropane 5.494 5.640 -0.146
N2O Nitrous oxide 2.860 2.998 -0.138
N2O Nitrous oxide 2.860 2.998 -0.138
CH3SCH3 Dimethyl sulfide 7.416 7.550 -0.134
CH2CO Ketene 4.281 4.400 -0.119
C2H4O Ethylene oxide 4.312 4.431 -0.119
H2CO Formaldehyde 2.653 2.770 -0.117
OCS Carbonyl sulfide 4.987 5.090 -0.103
Si2H6 disilane 9.314 9.410 -0.096
CH3Cl Methyl chloride 4.322 4.416 -0.094
CH2F2 Methane, difluoro- 2.668 2.761 -0.093
CH3Cl Methyl chloride 4.324 4.416 -0.092
H2S Hydrogen sulfide 3.547 3.631 -0.084
H2S Hydrogen sulfide 3.548 3.631 -0.082
HCl Hydrogen chloride 2.435 2.515 -0.080
H2O Water 1.422 1.501 -0.079
H2O Water 1.423 1.501 -0.079
B2H6 Diborane 5.039 5.115 -0.076
Br2 Bromine diatomic 6.357 6.431 -0.074
B2H6 Diborane 5.042 5.115 -0.074
Ne Neon atom 0.309 0.381 -0.072
HCN Hydrogen cyanide 2.524 2.593 -0.069
HCN Hydrogen cyanide 2.525 2.593 -0.068
O2 Oxygen diatomic 1.495 1.562 -0.066
O2 Oxygen diatomic 1.496 1.562 -0.066
As4 Arsenic tetramer 17.235 17.293 -0.058
SiH4 Silane 4.723 4.777 -0.054
C5H8O Cyclopentanone 9.196 9.250 -0.054
SiH4 Silane 4.726 4.777 -0.052
CH3CCH propyne 5.505 5.550 -0.045
C2H4 Ethylene 4.148 4.188 -0.039
NO Nitric oxide 1.663 1.698 -0.036
NH2CH2CH2CH3 1-Propanamine 7.664 7.700 -0.035
H2+ Hydrogen cation 0.436 0.469 -0.033
C2H2 Acetylene 3.456 3.487 -0.031
CH3CH2OH Ethanol 5.085 5.112 -0.027
HF Hydrogen fluoride 0.775 0.800 -0.025
CH2CHCHO Acrolein 6.355 6.379 -0.024
CO Carbon monoxide 1.933 1.953 -0.020
CH3OCH3 Dimethyl ether 5.140 5.160 -0.020
F2 Fluorine diatomic 1.143 1.160 -0.018
NF3 Nitrogen trifluoride 2.798 2.810 -0.012
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.390 8.401 -0.011
CHF3 Methane, trifluoro- 2.797 2.801 -0.004
C2N2 Cyanogen 5.013 5.015 -0.002
CH3CH2SH ethanethiol 7.380 7.380 0.001
H2 Hydrogen diatomic 0.794 0.787 0.006
CH3OH Methyl alcohol 3.216 3.210 0.006
CH3OH Methyl alcohol 3.216 3.210 0.007
CO2 Carbon dioxide 2.521 2.507 0.014
CH3F Methyl fluoride 2.556 2.540 0.016
CH3F Methyl fluoride 2.556 2.540 0.016
CH3CH2CHO Propanal 6.368 6.350 0.019
SO2 Sulfur dioxide 3.906 3.882 0.024
C2H6O2S Dimethyl sulfone 8.426 8.401 0.026
NH3 Ammonia 2.132 2.103 0.029
NH3 Ammonia 2.132 2.103 0.029
CHCCH2CH3 1-Butyne 7.446 7.410 0.036
CH3CH2CH2CH3 Butane 8.057 8.020 0.037
CF3Cl Methane, chlorotrifluoro- 4.690 4.650 0.040
N2H4 Hydrazine 3.504 3.460 0.043
CH3CH2SH ethanethiol 7.423 7.380 0.044
C4H10O Methyl propyl ether 8.904 8.860 0.044
N2 Nitrogen diatomic 1.755 1.710 0.045
N2 Nitrogen diatomic 1.755 1.710 0.045
CH3NO2 Methane, nitro- 4.848 4.800 0.048
C5H10O 3-Pentanone 9.979 9.930 0.049
HCOOH Formic acid 3.375 3.319 0.055
HCOOH Formic acid 3.375 3.319 0.055
CF3Br Bromotrifluoromethane 5.709 5.650 0.058
C4H4O Furan 7.295 7.230 0.065
C2H5CN ethyl cyanide 6.309 6.240 0.069
CH4 Methane 2.525 2.448 0.077
CH4 Methane 2.526 2.448 0.078
C2H5Br Ethyl bromide 7.368 7.280 0.087
CH2ClCH2OH 2-Chloroethanol 6.983 6.880 0.103
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.156 8.049 0.106
C2H6 Ethane 4.334 4.226 0.108
C2H6 Ethane 4.335 4.226 0.109
CH2CHCH3 Propene 6.106 5.990 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.135 8.000 0.135
HCOOH Formic acid 3.459 3.319 0.140
CH3COCH3 Acetone 6.417 6.270 0.148
CH2CHCHO Acrolein 6.534 6.379 0.155
GeF4 Germanium tetrafluoride 4.212 4.050 0.162
CH3NH2 methyl amine 3.918 3.754 0.165
CH3NH2 methyl amine 3.918 3.754 0.165
CH3CN Acetonitrile 4.446 4.280 0.167
P Phosphorus atom 3.804 3.630 0.174
CF3CHF2 pentafluoroethane 4.801 4.623 0.178
HCOOC2H5 Ethyl formate 7.072 6.880 0.192
SO3 Sulfur trioxide 4.498 4.297 0.201
CF2Cl2 difluorodichloromethane 6.578 6.370 0.207
CH2CHCH2CH3 1-Butene 8.037 7.830 0.207
SeF6 Selenium hexafluoride 5.535 5.320 0.215
C3H7OH 1-Propanol 6.888 6.670 0.218
C6H12 hex-1-ene 11.881 11.650 0.231
C4H10O Ethoxy ethane 8.968 8.730 0.239
C4H5N Pyrrole 8.179 7.940 0.239
CHCl3 Chloroform 8.378 8.129 0.249
C6H5CHO benzaldehyde 13.051 12.800 0.251
C3H4N2 1H-Imidazole 7.352 7.090 0.263
CH3SH Methanethiol 5.452 5.186 0.265
C3H8 Propane 6.187 5.921 0.266
C3H8 Propane 6.188 5.921 0.267
CH3SH Methanethiol 5.454 5.186 0.267
CH3SOCH3 Dimethyl sulfoxide 8.249 7.969 0.280
PH3 Phosphine 4.518 4.237 0.281
PH3 Phosphine 4.519 4.237 0.282
C4H8O2 Ethyl acetate 8.938 8.620 0.318
CH3CHO Acetaldehyde 4.612 4.278 0.334
CCl4 Carbon tetrachloride 10.372 10.002 0.370
C3H6O3 1,3,5-Trioxane 7.395 7.020 0.376
SF6 Sulfur Hexafluoride 4.869 4.490 0.379
C6H6 Benzene 10.354 9.959 0.395
CH2CCH2 allene 6.124 5.690 0.434
GeH4 Germane 5.205 4.770 0.435
GeH4 Germane 5.208 4.770 0.438
C10H22 Decane 19.582 19.100 0.483
PF5 Phosphorus pentafluoride 4.136 3.650 0.486
C10H8 naphthalene 18.050 17.400 0.650
C4H2 Diacetylene 7.480 6.811 0.670
N2 Nitrogen diatomic 2.415 1.710 0.705
C3F6 hexafluoropropene 6.600 5.838 0.762
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.665 17.886 0.779
C6H4Cl2 1,3-dichlorobenzene 14.856 13.729 1.126
C10H8 Azulene 19.677 15.520 4.157