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/6-31G(2df,p)

species name calculated experimental difference
C4H8O2 Butanoic acid 7.535    
NaLi lithium sodium 34.244 39.999 -5.756
ClF3 Chlorine trifluoride 3.460 7.483 -4.023
SiH3Cl chlorosilane 5.095 9.113 -4.018
ClF3 Chlorine trifluoride 3.978 7.483 -3.506
As4 Arsenic tetramer 15.253 17.293 -2.040
C10H8 naphthalene 15.401 17.400 -1.999
CS2 Carbon disulfide 6.803 8.749 -1.946
BCl3 Borane, trichloro- 6.848 8.700 -1.852
AsCl3 Arsenous trichloride 9.563 11.370 -1.807
C6H5CHO benzaldehyde 11.043 12.800 -1.758
C2H6O2S Dimethyl sulfone 6.822 8.401 -1.579
CH3CCl3 Ethane, 1,1,1-trichloro- 8.557 10.120 -1.563
CH2Cl2 Methylene chloride 5.109 6.659 -1.551
Si2H6 disilane 7.859 9.410 -1.550
C4H5N Pyrrole 6.451 7.940 -1.489
CH3SCH3 Dimethyl sulfide 6.066 7.550 -1.484
C2H4S Thiirane 5.453 6.910 -1.457
C6H6 Benzene 8.555 9.959 -1.404
NH2CH2CH2CH3 1-Propanamine 6.299 7.700 -1.401
C5H10O 3-Pentanone 8.546 9.930 -1.384
CH3CH2SH ethanethiol 5.997 7.380 -1.382
C4H4O Furan 5.867 7.230 -1.363
CCl4 Carbon tetrachloride 8.664 10.002 -1.339
C4H10O Methyl propyl ether 7.525 8.860 -1.335
CH3SOCH3 Dimethyl sulfoxide 6.656 7.969 -1.313
CHCl3 Chloroform 6.875 8.129 -1.254
CH3CCH propyne 4.305 5.550 -1.245
N2O4 Dinitrogen tetroxide 5.263 6.495 -1.232
CH2CHCHO Acrolein 5.177 6.379 -1.202
CH2CHCH2CH3 1-Butene 6.631 7.830 -1.199
CH3CH2CH2CH3 Butane 6.834 8.020 -1.186
CH2ClCH2OH 2-Chloroethanol 5.711 6.880 -1.169
CH2Br2 dibromomethane 7.516 8.680 -1.164
P Phosphorus atom 2.476 3.630 -1.154
C4H10O Ethoxy ethane 7.579 8.730 -1.150
S Sulfur atom 1.793 2.900 -1.107
CH2CO Ketene 3.317 4.400 -1.083
CH2CHCHO Acrolein 5.321 6.379 -1.058
CH2CHCH3 Propene 4.938 5.990 -1.052
C2H2 Acetylene 2.435 3.487 -1.052
SiH4 Silane 3.730 4.777 -1.048
C3H6 Cyclopropane 4.604 5.640 -1.036
BrCN Cyanogen bromide 4.790 5.824 -1.034
H2S Hydrogen sulfide 2.599 3.631 -1.032
CH3CH2CHO Propanal 5.328 6.350 -1.022
C4H8O2 Ethyl acetate 7.605 8.620 -1.014
C2H4 Ethylene 3.186 4.188 -1.002
OCS Carbonyl sulfide 4.098 5.090 -0.992
CH3Cl Methyl chloride 3.434 4.416 -0.982
CH3Cl Methyl chloride 3.436 4.416 -0.980
CH3Br methyl bromide 4.643 5.610 -0.967
H2Se Hydrogen selenide 3.815 4.770 -0.955
CH3OCH3 Dimethyl ether 4.206 5.160 -0.954
C2H5Br Ethyl bromide 6.335 7.280 -0.945
N2H4 Hydrazine 2.520 3.460 -0.940
CH3COCH3 Acetone 5.330 6.270 -0.940
CH3CH2OH Ethanol 4.175 5.112 -0.937
C2H5CN ethyl cyanide 5.307 6.240 -0.933
HCOOC2H5 Ethyl formate 5.959 6.880 -0.921
O3 Ozone 2.164 3.079 -0.916
AsH3 Arsine 4.552 5.468 -0.916
CF2Cl2 difluorodichloromethane 5.473 6.370 -0.897
C3H7OH 1-Propanol 5.772 6.670 -0.897
CH3SH Methanethiol 4.320 5.186 -0.866
CH3SH Methanethiol 4.322 5.186 -0.864
CH2CCH2 allene 4.846 5.690 -0.844
C2H4O Ethylene oxide 3.594 4.431 -0.837
C2N2 Cyanogen 4.187 5.015 -0.827
CH3NO2 Methane, nitro- 3.994 4.800 -0.806
HCl Hydrogen chloride 1.719 2.515 -0.796
PH3 Phosphine 3.442 4.237 -0.794
PH3 Phosphine 3.444 4.237 -0.793
B2H6 Diborane 4.329 5.115 -0.787
C3H6O3 1,3,5-Trioxane 6.234 7.020 -0.785
B2H6 Diborane 4.330 5.115 -0.785
SO2 Sulfur dioxide 3.109 3.882 -0.773
CF3Cl Methane, chlorotrifluoro- 3.895 4.650 -0.755
C3H8 Propane 5.192 5.921 -0.729
C3H8 Propane 5.193 5.921 -0.728
CH3NH2 methyl amine 3.040 3.754 -0.713
SO3 Sulfur trioxide 3.598 4.297 -0.699
NO2 Nitrogen dioxide 2.211 2.910 -0.699
NH3 Ammonia 1.425 2.103 -0.678
CH3OH Methyl alcohol 2.545 3.210 -0.665
C2H6 Ethane 3.578 4.226 -0.648
C2H6 Ethane 3.578 4.226 -0.648
HCOOH Formic acid 2.673 3.319 -0.647
HCOOH Formic acid 2.673 3.319 -0.647
H2CO Formaldehyde 2.124 2.770 -0.646
HCN Hydrogen cyanide 1.953 2.593 -0.640
HCN Hydrogen cyanide 1.954 2.593 -0.640
HBr hydrogen bromide 2.981 3.616 -0.635
CF3Br Bromotrifluoromethane 5.016 5.650 -0.635
N2O Nitrous oxide 2.364 2.998 -0.633
N2O Nitrous oxide 2.364 2.998 -0.633
Br2 Bromine diatomic 5.819 6.431 -0.612
CH3CN Acetonitrile 3.668 4.280 -0.612
HCOOH Formic acid 2.727 3.319 -0.592
CF3CHF2 pentafluoroethane 4.075 4.623 -0.548
H2O Water 0.954 1.501 -0.547
CH2F2 Methane, difluoro- 2.220 2.761 -0.541
CH3CHO Acetaldehyde 3.764 4.278 -0.514
SF6 Sulfur Hexafluoride 3.986 4.490 -0.504
NF3 Nitrogen trifluoride 2.311 2.810 -0.498
CHF3 Methane, trifluoro- 2.325 2.801 -0.476
CH4 Methane 1.974 2.448 -0.474
CH4 Methane 1.974 2.448 -0.474
CH3F Methyl fluoride 2.104 2.540 -0.436
CH3F Methyl fluoride 2.104 2.540 -0.436
CO2 Carbon dioxide 2.095 2.507 -0.412
NO Nitric oxide 1.298 1.698 -0.400
CO Carbon monoxide 1.561 1.953 -0.392
GeF4 Germanium tetrafluoride 3.659 4.050 -0.390
O2 Oxygen diatomic 1.207 1.562 -0.355
N2 Nitrogen diatomic 1.413 1.710 -0.297
N2 Nitrogen diatomic 1.414 1.710 -0.296
PF5 Phosphorus pentafluoride 3.417 3.650 -0.233
HF Hydrogen fluoride 0.577 0.800 -0.224
F2 Fluorine diatomic 0.979 1.160 -0.181
C3F6 hexafluoropropene 5.668 5.838 -0.170
H2+ Hydrogen cation 0.319 0.469 -0.151
GeH4 Germane 4.638 4.770 -0.132
GeH4 Germane 4.638 4.770 -0.132
N2 Nitrogen diatomic 1.836 1.710 0.126
CaO Calcium monoxide 11.553 2.841 8.712
K Potassium atom 56.452 43.400 13.052