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/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 35.160 39.999 -4.840
SiH3Cl chlorosilane 6.417 9.113 -2.696
CS2 Carbon disulfide 8.240 8.749 -0.509
BCl3 Borane, trichloro- 8.376 8.700 -0.324
BrCN Cyanogen bromide 5.623 5.824 -0.201
C2H4S Thiirane 6.770 6.910 -0.139
AsH3 Arsine 5.330 5.468 -0.138
C3H6 Cyclopropane 5.525 5.640 -0.115
CH2Cl2 Methylene chloride 6.558 6.659 -0.101
H2S Hydrogen sulfide 3.547 3.631 -0.084
NO2 Nitrogen dioxide 2.828 2.910 -0.082
Si2H6 disilane 9.329 9.410 -0.081
B2H6 Diborane 5.037 5.115 -0.078
B2H6 Diborane 5.040 5.115 -0.075
C2H4O Ethylene oxide 4.365 4.431 -0.066
N2O Nitrous oxide 2.937 2.998 -0.061
N2O4 Dinitrogen tetroxide 6.437 6.495 -0.058
H2Se Hydrogen selenide 4.720 4.770 -0.050
H2CO Formaldehyde 2.726 2.770 -0.044
H2CO Formaldehyde 2.726 2.770 -0.043
SiH4 Silane 4.737 4.777 -0.041
CH3Br methyl bromide 5.576 5.610 -0.034
CH2CO Ketene 4.370 4.400 -0.029
CH3SCH3 Dimethyl sulfide 7.529 7.550 -0.021
HCN Hydrogen cyanide 2.576 2.593 -0.017
HCN Hydrogen cyanide 2.577 2.593 -0.016
CH2F2 Methane, difluoro- 2.752 2.761 -0.008
C2H4 Ethylene 4.202 4.188 0.015
H2O Water 1.516 1.501 0.015
H2O Water 1.516 1.501 0.015
C2H4 Ethylene 4.203 4.188 0.015
CO Carbon monoxide 1.969 1.953 0.016
CH3CH2OH Ethanol 5.129 5.112 0.016
HBr hydrogen bromide 3.633 3.616 0.018
CH3OCH3 Dimethyl ether 5.182 5.160 0.022
Cl2 Chlorine diatomic 4.636 4.610 0.026
H2 Hydrogen diatomic 0.817 0.787 0.030
OCS Carbonyl sulfide 5.122 5.090 0.032
CH2CHCHO Acrolein 6.414 6.379 0.035
CH3CCH propyne 5.592 5.550 0.042
O2 Oxygen diatomic 1.607 1.562 0.045
O2 Oxygen diatomic 1.607 1.562 0.045
CH3F Methyl fluoride 2.588 2.540 0.049
CH3OH Methyl alcohol 3.268 3.210 0.058
CH3CH2CHO Propanal 6.410 6.350 0.060
C2H2 Acetylene 3.552 3.487 0.066
NO Nitric oxide 1.765 1.698 0.067
CH3Cl Methyl chloride 4.484 4.416 0.068
CH3Cl Methyl chloride 4.486 4.416 0.070
CH3F Methyl fluoride 2.616 2.540 0.076
N2 Nitrogen diatomic 1.789 1.710 0.079
N2 Nitrogen diatomic 1.790 1.710 0.079
HF Hydrogen fluoride 0.882 0.800 0.082
CH4 Methane 2.547 2.448 0.099
CH4 Methane 2.547 2.448 0.099
CHF3 Methane, trifluoro- 2.902 2.801 0.102
CO2 Carbon dioxide 2.609 2.507 0.102
CO2 Carbon dioxide 2.610 2.507 0.103
NF3 Nitrogen trifluoride 2.921 2.810 0.111
C2H5CN ethyl cyanide 6.352 6.240 0.112
NH3 Ammonia 2.220 2.103 0.117
NH3 Ammonia 2.220 2.103 0.117
CH3CH2SH ethanethiol 7.498 7.380 0.118
H2S Hydrogen sulfide 3.751 3.631 0.120
C4H4O Furan 7.354 7.230 0.124
HCl Hydrogen chloride 2.641 2.515 0.126
HCl Hydrogen chloride 2.642 2.515 0.127
F2 Fluorine diatomic 1.288 1.160 0.128
As4 Arsenic tetramer 17.422 17.293 0.129
CH2Br2 dibromomethane 8.809 8.680 0.129
C2H6 Ethane 4.358 4.226 0.132
C2H6 Ethane 4.358 4.226 0.132
HCOOH Formic acid 3.455 3.319 0.136
SO2 Sulfur dioxide 4.024 3.882 0.142
CH2CHCH3 Propene 6.141 5.990 0.152
CH3COCH3 Acetone 6.457 6.270 0.187
CF3Cl Methane, chlorotrifluoro- 4.853 4.650 0.203
CH2CHCHO Acrolein 6.594 6.379 0.215
CH3CN Acetonitrile 4.496 4.280 0.216
CH3NH2 methyl amine 3.972 3.754 0.218
HCOOH Formic acid 3.543 3.319 0.223
C3H7OH 1-Propanol 6.927 6.670 0.257
C2H5Br Ethyl bromide 7.541 7.280 0.261
CF3Br Bromotrifluoromethane 5.918 5.650 0.268
C4H10O Ethoxy ethane 9.006 8.730 0.277
GeF4 Germanium tetrafluoride 4.333 4.050 0.283
C3H8 Propane 6.210 5.921 0.289
Br2 Bromine diatomic 6.738 6.431 0.307
C6H5CHO benzaldehyde 13.112 12.800 0.312
SO3 Sulfur trioxide 4.625 4.297 0.328
C4H8O2 Ethyl acetate 8.973 8.620 0.353
CH3SOCH3 Dimethyl sulfoxide 8.327 7.969 0.357
PH3 Phosphine 4.609 4.237 0.372
CH3CHO Acetaldehyde 4.662 4.278 0.384
CF2Cl2 difluorodichloromethane 6.774 6.370 0.403
CH3SH Methanethiol 5.602 5.186 0.415
C6H6 Benzene 10.404 9.959 0.444
GeH4 Germane 5.220 4.770 0.450
CHCl3 Chloroform 8.627 8.129 0.498
CH2CCH2 allene 6.191 5.690 0.501
SF6 Sulfur Hexafluoride 5.031 4.490 0.541
CCl4 Carbon tetrachloride 10.630 10.002 0.627
PF5 Phosphorus pentafluoride 4.284 3.650 0.634
N2 Nitrogen diatomic 2.556 1.710 0.846