National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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.

Please rate our products
© 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 PBEPBE/aug-cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.729    
CH2CHCHCH2 1,3-Butadiene 8.206 8.881 -0.675
CS2 Carbon disulfide 8.305 8.749 -0.444
CSe2 Carbon diselenide 10.966 11.269 -0.303
O3 Ozone 2.848 3.079 -0.232
PF3 Phosphorus trifluoride 4.185 4.414 -0.229
CH2CHCHCH2 1,3-Butadiene 8.738 8.881 -0.143
BCl3 Borane, trichloro- 8.617 8.700 -0.083
BrCN Cyanogen bromide 5.746 5.824 -0.077
NO2 Nitrogen dioxide 2.864 2.910 -0.047
NO2 Nitrogen dioxide 2.864 2.910 -0.047
C2H4S Thiirane 6.871 6.910 -0.039
CH3CH2Cl Ethyl chloride 6.551 6.590 -0.038
N2O Nitrous oxide 2.966 2.998 -0.032
N2O Nitrous oxide 2.966 2.998 -0.032
H2+ Hydrogen cation 0.452 0.469 -0.017
C3H6 Cyclopropane 5.643 5.640 0.003
Ne Neon atom 0.390 0.381 0.009
CH2CO Ketene 4.418 4.400 0.019
HCN Hydrogen cyanide 2.613 2.593 0.020
HCN Hydrogen cyanide 2.613 2.593 0.020
CH2Cl2 Methylene chloride 6.695 6.659 0.035
O2 Oxygen diatomic 1.598 1.562 0.036
Cl2 Chlorine diatomic 4.647 4.610 0.037
Cl2 Chlorine diatomic 4.647 4.610 0.037
O2 Oxygen diatomic 1.598 1.562 0.037
H2CO Formaldehyde 2.811 2.770 0.042
H2O Water 1.548 1.501 0.047
H2O Water 1.548 1.501 0.047
C2H4O Ethylene oxide 4.480 4.431 0.049
H2Se Hydrogen selenide 4.827 4.770 0.057
C2H4 Ethylene 4.246 4.188 0.058
CH3Br methyl bromide 5.670 5.610 0.060
HD Deuterium hydride 0.853 0.791 0.062
H2 Hydrogen diatomic 0.853 0.787 0.065
H2 Hydrogen diatomic 0.853 0.787 0.065
D2 Deuterium diatomic 0.853 0.783 0.069
CO Carbon monoxide 2.026 1.953 0.073
CO Carbon monoxide 2.026 1.953 0.073
C2H2 Acetylene 3.563 3.487 0.077
HBr hydrogen bromide 3.695 3.616 0.080
CH2F2 Methane, difluoro- 2.842 2.761 0.081
HF Hydrogen fluoride 0.882 0.800 0.082
OCS Carbonyl sulfide 5.172 5.090 0.082
HF Hydrogen fluoride 0.882 0.800 0.082
NO Nitric oxide 1.785 1.698 0.087
NO Nitric oxide 1.785 1.698 0.087
F2 Fluorine diatomic 1.256 1.160 0.095
F2 Fluorine diatomic 1.256 1.160 0.095
N2 Nitrogen diatomic 1.816 1.710 0.106
N2 Nitrogen diatomic 1.816 1.710 0.106
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.608 6.499 0.109
SO2 Sulfur dioxide 4.010 3.882 0.128
CH3Cl Methyl chloride 4.550 4.416 0.135
CH3CCH propyne 5.685 5.550 0.135
C2N2 Cyanogen 5.153 5.015 0.139
C2N2 Cyanogen 5.154 5.015 0.139
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.639 6.499 0.139
HCl Hydrogen chloride 2.655 2.515 0.141
CO2 Carbon dioxide 2.648 2.507 0.141
CH3SCH3 Dimethyl sulfide 7.701 7.550 0.151
CH3F Methyl fluoride 2.695 2.540 0.155
CH3F Methyl fluoride 2.696 2.540 0.156
CH3OH Methyl alcohol 3.372 3.210 0.163
CH3OH Methyl alcohol 3.373 3.210 0.163
BF3 Borane, trifluoro- 2.584 2.420 0.164
H2S Hydrogen sulfide 3.796 3.631 0.166
H2S Hydrogen sulfide 3.797 3.631 0.167
CH4 Methane 2.621 2.448 0.173
CH4 Methane 2.621 2.448 0.173
NH3 Ammonia 2.280 2.103 0.177
NH3 Ammonia 2.280 2.103 0.177
CH3CH2OH Ethanol 5.305 5.112 0.193
CHF3 Methane, trifluoro- 2.996 2.801 0.195
NF3 Nitrogen trifluoride 3.017 2.810 0.208
PCl3 Phosphorus trichloride 10.850 10.634 0.216
CH3OCH3 Dimethyl ether 5.383 5.160 0.223
CH3CH(NH2)CH3 2-Propanamine 7.996 7.769 0.227
SiH4 Silane 5.007 4.777 0.230
C2H6 Ethane 4.456 4.226 0.230
N2H4 Hydrazine 3.692 3.460 0.232
SiH4 Silane 5.012 4.777 0.234
CH3CH2NH2 Ethylamine 6.105 5.870 0.236
CCl2O Phosgene 7.028 6.790 0.238
CH2FCl fluorochloromethane 4.754 4.509 0.244
C2H6 Ethane 4.478 4.226 0.252
C5H8O Cyclopentanone 9.503 9.250 0.253
HCOOH Formic acid 3.578 3.319 0.258
CH3NO2 Methane, nitro- 5.059 4.800 0.259
CH3COOH Acetic acid 5.417 5.149 0.268
CHFCl2 fluorodichloromethane 6.882 6.611 0.272
CH2CHCH3 Propene 6.267 5.990 0.277
CH3CH2SH ethanethiol 7.677 7.380 0.297
CH3CH2CHO Propanal 6.647 6.350 0.298
CH3CH2COOH Propanoic Acid 7.263 6.960 0.303
FCN Cyanogen fluoride 2.856 2.550 0.306
FCN Cyanogen fluoride 2.856 2.550 0.306
CH3CH2CH2CH3 Butane 8.330 8.020 0.310
CH3CH(CH3)CH3 Isobutane 8.321 8.009 0.312
CH3CN Acetonitrile 4.592 4.280 0.313
C2H6O2 1,2-Ethanediol 6.034 5.710 0.324
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.344
CH3CH2SH ethanethiol 7.723 7.380 0.344
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.395 8.049 0.346
AsCl3 Arsenous trichloride 11.717 11.370 0.346
CH2CHCHO Acrolein 6.727 6.379 0.348
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.232 7.880 0.352
CH3OCHO methyl formate 5.406 5.050 0.356
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.388 8.030 0.358
CHONH2 formamide 4.471 4.080 0.392
CHONH2 formamide 4.471 4.080 0.392
CHONH2 formamide 4.472 4.080 0.392
Br2 Bromine diatomic 6.829 6.431 0.398
C2H8N2 Ethylenediamine 7.611 7.200 0.411
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.812 8.401 0.412
Si2H6 disilane 9.825 9.410 0.416
CH3COCH3 Acetone 6.686 6.270 0.417
CH3COCH3 Acetone 6.687 6.270 0.417
CH2ClCH2OH 2-Chloroethanol 7.301 6.880 0.421
GeF4 Germanium tetrafluoride 4.479 4.050 0.429
CH3CCCH3 2-Butyne 7.913 7.480 0.432
CH3CHCHCH3 2-Butene, (E)- 8.341 7.880 0.460
C3H8 Propane 6.395 5.921 0.473
CHF2Cl difluorochloromethane 4.922 4.440 0.483
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.650 8.150 0.500
PH3 Phosphine 4.743 4.237 0.506
CH3CHCl2 Ethane, 1,1-dichloro- 8.669 8.161 0.508
PBr3 Phosphorus tribromide 14.897 14.380 0.517
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.528 8.000 0.528
C3H7OH 1-Propanol 7.217 6.670 0.548
CHBr3 bromoform 12.396 11.840 0.556
C4H10O 1-Butanol 9.131 8.570 0.561
SF6 Sulfur Hexafluoride 5.052 4.490 0.562
CH2CCH2 allene 6.253 5.690 0.563
CH3CHOHCH3 Isopropyl alcohol 7.234 6.670 0.564
CH3CHO Acetaldehyde 4.846 4.278 0.568
CH3SOCH3 Dimethyl sulfoxide 8.544 7.969 0.575
C6H12 hex-1-ene 12.232 11.650 0.582
CF2Cl2 difluorodichloromethane 6.960 6.370 0.590
CH2CCl2 Ethene, 1,1-dichloro- 8.432 7.830 0.602
CH3CONH2 Acetamide 6.284 5.670 0.615
C4H8O2 Ethyl acetate 9.284 8.620 0.664
CH3NHCH3 Dimethylamine 6.113 5.447 0.666
GeCl4 Germanium Tetrachloride 13.177 12.490 0.686
CHCl3 Chloroform 8.844 8.129 0.715
CO Carbon monoxide 2.690 1.953 0.737
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.797 8.000 0.796
C4H2 Diacetylene 7.686 6.811 0.876
C4H2 Diacetylene 7.686 6.811 0.876
C3H5Cl 1-Propene, 3-chloro- 8.508 7.400 1.107
N(CH3)3 Trimethylamine 8.225 7.076 1.150
C6H4Cl2 1,3-dichlorobenzene 15.331 13.729 1.602
C10H8 Azulene 19.893 15.520 4.373