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/cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 3.984    
NaLi lithium sodium 33.077 39.999 -6.922
CH3CHClCH2CH3 Butane, 2-chloro- 8.558 12.499 -3.941
PBr3 Phosphorus tribromide 10.988 14.380 -3.391
CSe2 Carbon diselenide 7.987 11.269 -3.282
CHBr3 bromoform 8.618 11.840 -3.221
Li Lithium atom 21.109 24.330 -3.221
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.570 11.301 -2.731
CS2 Carbon disulfide 6.030 8.749 -2.719
AsCl3 Arsenous trichloride 8.659 11.370 -2.712
GeCl4 Germanium Tetrachloride 9.843 12.490 -2.648
BCl3 Borane, trichloro- 6.158 8.700 -2.542
CH2ClCHCl2 1,1,2-trichloroethane 7.825 10.260 -2.435
CCl4 Carbon tetrachloride 7.654 10.002 -2.348
C16H10 Pyrene 27.376 29.720 -2.344
SiCl4 Silane, tetrachloro- 8.932 11.269 -2.337
Br2 Bromine diatomic 4.178 6.431 -2.254
CCl3CHO trichloroacetaldehyde 8.249 10.500 -2.252
CH3CCl3 Ethane, 1,1,1-trichloro- 7.960 10.120 -2.160
CH2Cl2 Methylene chloride 4.505 6.659 -2.155
CH2CHCHCH2 1,3-Butadiene 6.729 8.881 -2.151
CFCl3 Trichloromonofluoromethane 6.120 8.249 -2.130
CHCl3 Chloroform 6.050 8.129 -2.079
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.341 8.401 -2.060
C5H12O 1-Pentanol 9.552 11.581 -2.029
CHClCCl2 Trichloroethylene 7.753 9.751 -1.998
CHFCl2 fluorodichloromethane 4.622 6.611 -1.989
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.055 8.030 -1.975
Cl2 Chlorine diatomic 2.661 4.610 -1.949
Cl2 Chlorine diatomic 2.661 4.610 -1.949
CCl2O Phosgene 4.860 6.790 -1.930
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.297 8.150 -1.854
H2Se Hydrogen selenide 2.948 4.770 -1.822
BrCN Cyanogen bromide 4.003 5.824 -1.821
C14H10 Anthracene 24.888 26.700 -1.812
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.214 8.000 -1.787
CH3Br methyl bromide 3.826 5.610 -1.784
CH3CHCl2 Ethane, 1,1-dichloro- 6.414 8.161 -1.746
CF2Cl2 difluorodichloromethane 4.628 6.370 -1.743
(CH3)3CC(CH3)3 tetramethylbutane 13.922 15.610 -1.688
CH2CHCHCH2 1,3-Butadiene 7.195 8.881 -1.686
CH2CCl2 Ethene, 1,1-dichloro- 6.154 7.830 -1.676
HBr hydrogen bromide 1.941 3.616 -1.675
CF3Br Bromotrifluoromethane 3.989 5.650 -1.661
C2H4S Thiirane 5.262 6.910 -1.648
C5H11Cl Pentane, 1-chloro- 10.392 12.000 -1.608
CH3CH2Cl Ethyl chloride 4.983 6.590 -1.607
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.426 8.000 -1.575
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.939 6.499 -1.561
CH3SCH3 Dimethyl sulfide 6.004 7.550 -1.546
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.987 6.499 -1.512
OCS Carbonyl sulfide 3.593 5.090 -1.497
C6H5CHO benzaldehyde 11.326 12.800 -1.474
C10H8 naphthalene 15.934 17.400 -1.466
C6H5OCH3 Anisole 11.639 13.100 -1.460
CH3CH2SH ethanethiol 5.926 7.380 -1.454
CF3Cl Methane, chlorotrifluoro- 3.215 4.650 -1.435
CH2ClCH2OH 2-Chloroethanol 5.478 6.880 -1.402
CH3CH2SH ethanethiol 5.993 7.380 -1.387
C6H4Cl2 1,3-dichlorobenzene 12.344 13.729 -1.385
C5H5N Pyridine 8.113 9.493 -1.380
H2S Hydrogen sulfide 2.270 3.631 -1.361
H2S Hydrogen sulfide 2.270 3.631 -1.361
C6H5OH phenol 9.574 10.909 -1.335
C6H5Cl chlorobenzene 10.530 11.861 -1.331
C4H5N Pyrrole 6.618 7.940 -1.322
CH3Cl Methyl chloride 3.118 4.416 -1.298
CH2FCl fluorochloromethane 3.214 4.509 -1.296
O3 Ozone 1.791 3.079 -1.289
C6H4O2 parabenzoquinone 9.944 11.229 -1.285
C2H6O2S Dimethyl sulfone 7.117 8.401 -1.283
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.597 9.879 -1.283
C5H12 Propane, 2,2-dimethyl- 8.965 10.240 -1.274
C4H4O Furan 5.971 7.230 -1.259
C6H5CHCH2 Styrene 13.172 14.409 -1.238
C2H8N2 Ethylenediamine 5.973 7.200 -1.228
HCl Hydrogen chloride 1.307 2.515 -1.208
HCl Hydrogen chloride 1.307 2.515 -1.208
C6H15N triethylamine 12.191 13.380 -1.188
CHF2Cl difluorochloromethane 3.255 4.440 -1.185
C6H5NH2 aniline 10.398 11.581 -1.183
C4H4S Thiophene 7.833 9.010 -1.177
CH2CO Ketene 3.242 4.400 -1.157
C6H6 Benzene 8.816 9.959 -1.143
C3H8O2 Methane, dimethoxy- 6.559 7.700 -1.141
C9H20 Nonane 16.241 17.370 -1.129
CH3CCH propyne 4.425 5.550 -1.125
SeF6 Selenium hexafluoride 4.246 5.320 -1.074
SO2 Sulfur dioxide 2.820 3.882 -1.062
C6H12 hex-1-ene 10.589 11.650 -1.061
C2H2 Acetylene 2.430 3.487 -1.057
CH3SOCH3 Dimethyl sulfoxide 6.939 7.969 -1.030
CH3CH2COOH Propanoic Acid 5.930 6.960 -1.030
NO2 Nitrogen dioxide 1.883 2.910 -1.027
NO2 Nitrogen dioxide 1.883 2.910 -1.027
C6H10O cyclohexanone 10.035 11.061 -1.026
C4H4O2 2-Oxetanone, 4-methylene- 6.977 8.000 -1.023
N2H4 Hydrazine 2.439 3.460 -1.021
C5H8O Cyclopentanone 8.229 9.250 -1.021
C5H10O 3-Pentanone 8.912 9.930 -1.018
C6H10 1-Hexyne 9.884 10.900 -1.017
C4H6O2 2,3-Butanedione 7.193 8.201 -1.008
C5H10 2-Pentene, (E)- 8.833 9.839 -1.007
C2N2 Cyanogen 4.020 5.015 -0.995
C2N2 Cyanogen 4.020 5.015 -0.995
CH2CHCH2CH2CH3 1-pentene 8.664 9.650 -0.986
CH2CHCHO Acrolein 5.404 6.379 -0.975
C4H10O Methyl propyl ether 7.899 8.860 -0.961
CH3NO2 Methane, nitro- 3.840 4.800 -0.960
CH3CH2NH2 Ethylamine 4.917 5.870 -0.953
C5H10 Cyclopentane 8.218 9.170 -0.952
C2H6O2 1,2-Ethanediol 4.769 5.710 -0.941
SF6 Sulfur Hexafluoride 3.555 4.490 -0.935
C2H4 Ethylene 3.259 4.188 -0.929
C2H4 Ethylene 3.259 4.188 -0.929
C3H7NO dimethylformamide 6.883 7.809 -0.927
C3H7NO dimethylformamide 6.883 7.809 -0.927
CHOCHCHCH3 2-Butenal 7.579 8.500 -0.921
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.961 7.880 -0.920
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.133 8.049 -0.917
C5H12O Propane, 1-ethoxy- 9.764 10.680 -0.915
CH3COOH Acetic acid 4.235 5.149 -0.915
N2O Nitrous oxide 2.083 2.998 -0.914
N2O Nitrous oxide 2.083 2.998 -0.914
C3H8O3 1,2,3-Propanetriol 6.955 7.860 -0.905
CH3CCCH3 2-Butyne 6.585 7.480 -0.896
CHOCH2CH2CH3 Butanal 7.285 8.180 -0.895
CH2CHCH2CH2CH3 1-pentene 8.772 9.650 -0.878
CF4 Carbon tetrafluoride 1.949 2.824 -0.875
C5H11N Piperidine 9.450 10.320 -0.869
CH2CHCH2CH3 1-Butene 6.963 7.830 -0.867
C5H12 Pentane 9.018 9.879 -0.862
C4H2 Diacetylene 5.950 6.811 -0.861
C4H2 Diacetylene 5.950 6.811 -0.861
C3H6 Cyclopropane 4.782 5.640 -0.858
CHONH2 formamide 3.233 4.080 -0.846
CHONH2 formamide 3.234 4.080 -0.846
CHONH2 formamide 3.234 4.080 -0.846
C3H5Cl 1-Propene, 3-chloro- 6.557 7.400 -0.843
CH2CHCH3 Propene 5.148 5.990 -0.842
CH3CH2CH2CH3 Butane 7.192 8.020 -0.827
CH3CH2CHO Propanal 5.526 6.350 -0.824
C6H14 Hexane 10.806 11.630 -0.823
CH3CF3 Ethane, 1,1,1-trifluoro- 3.577 4.400 -0.823
C8H18 Octane 14.420 15.239 -0.819
CH3CONH2 Acetamide 4.851 5.670 -0.818
CHF3 Methane, trifluoro- 1.986 2.801 -0.814
CH3COOCH3 methyl acetate 5.999 6.811 -0.812
CH3CH2OH Ethanol 4.301 5.112 -0.811
C4H8O Furan, tetrahydro- 7.074 7.880 -0.806
C4H10O 2-Butanol, (.+/-.)- 7.765 8.570 -0.804
C2H4O Ethylene oxide 3.631 4.431 -0.800
C3H7OC3H7 di-n-propyl ether 11.423 12.219 -0.796
HCOOC2H5 Ethyl formate 6.084 6.880 -0.796
C4H10O 1-Butanol 7.776 8.570 -0.793
CH3OCH3 Dimethyl ether 4.368 5.160 -0.791
C4H8O2 Ethyl acetate 7.834 8.620 -0.786
C5H11N Piperidine 9.538 10.320 -0.782
CH3CH2CH2CH3 Butane 7.251 8.020 -0.769
C7H16 heptane 12.606 13.371 -0.765
CH3CH(CH3)CH3 Isobutane 7.246 8.009 -0.763
CH3CH(CH3)CH3 Isobutane 7.246 8.009 -0.763
C2H5SC2H5 Diethyl sulfide 9.790 10.549 -0.760
CH2F2 Methane, difluoro- 2.003 2.761 -0.758
CH2CCH2 allene 4.938 5.690 -0.752
C3H7ONO Propyl nitrite 7.749 8.500 -0.751
GeF4 Germanium tetrafluoride 3.308 4.050 -0.742
CH3COCH3 Acetone 5.528 6.270 -0.741
C4H5N (E)-2-Butenenitrile 7.460 8.201 -0.740
CH3CHCHCH3 2-Butene, (E)- 7.142 7.880 -0.738
Si2H6 disilane 8.673 9.410 -0.737
HCOOH Formic acid 2.584 3.319 -0.736
C5H9N Propanenitrile, 2,2-dimethyl- 8.856 9.591 -0.735
C4H10O Ethoxy ethane 7.999 8.730 -0.730
NH3 Ammonia 1.378 2.103 -0.725
NH3 Ammonia 1.378 2.103 -0.725
HCN Hydrogen cyanide 1.875 2.593 -0.718
HCN Hydrogen cyanide 1.875 2.593 -0.718
C3H6O3 1,3,5-Trioxane 6.309 7.020 -0.710
PH3 Phosphine 3.551 4.237 -0.686
PH3 Phosphine 3.551 4.237 -0.686
H2CO Formaldehyde 2.086 2.770 -0.683
CH3OH Methyl alcohol 2.531 3.210 -0.679
CH3OH Methyl alcohol 2.531 3.210 -0.678
C3H7OC3H7 di-n-propyl ether 11.542 12.219 -0.677
H2O Water 0.827 1.501 -0.674
C3H7ONO Propyl nitrite 7.828 8.500 -0.672
CH3NH2 methyl amine 3.098 3.754 -0.656
CH3NH2 methyl amine 3.098 3.754 -0.656
C4H8O2 1,4-Dioxane 7.775 8.430 -0.655
C3H7OH 1-Propanol 6.017 6.670 -0.653
C6H5CN phenyl cyanide 11.328 11.981 -0.653
O2 Oxygen diatomic 0.916 1.562 -0.646
O2 Oxygen diatomic 0.916 1.562 -0.646
CO2 Carbon dioxide 1.870 2.507 -0.637
CO2 Carbon dioxide 1.870 2.507 -0.637
NO Nitric oxide 1.067 1.698 -0.631
NO Nitric oxide 1.067 1.698 -0.631
CH3CN Acetonitrile 3.658 4.280 -0.621
CH3OCHO methyl formate 4.432 5.050 -0.618
SiH4 Silane 4.162 4.777 -0.615
SiH4 Silane 4.162 4.777 -0.615
BF3 Borane, trifluoro- 1.807 2.420 -0.613
CH3CHOHCH3 Isopropyl alcohol 6.062 6.670 -0.608
PF5 Phosphorus pentafluoride 3.091 3.650 -0.559
C2H6 Ethane 3.677 4.226 -0.550
SiF4 Silicon tetrafluoride 2.774 3.319 -0.545
F2 Fluorine diatomic 0.615 1.160 -0.545
F2 Fluorine diatomic 0.615 1.160 -0.545
FCN Cyanogen fluoride 2.024 2.550 -0.526
CH3F Methyl fluoride 2.016 2.540 -0.524
CH3F Methyl fluoride 2.016 2.540 -0.524
CH3NHCH3 Dimethylamine 4.945 5.447 -0.503
CO Carbon monoxide 1.466 1.953 -0.487
CO Carbon monoxide 1.466 1.953 -0.487
C2H6 Ethane 3.749 4.226 -0.477
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
C3H2N2 Malononitrile 5.355 5.790 -0.435
CH4 Methane 2.024 2.448 -0.424
CH4 Methane 2.024 2.448 -0.424
C3H8 Propane 5.499 5.921 -0.422
HF Hydrogen fluoride 0.388 0.800 -0.412
HF Hydrogen fluoride 0.388 0.800 -0.412
CH3CHO Acetaldehyde 3.880 4.278 -0.398
HD Deuterium hydride 0.458 0.791 -0.332
H2 Hydrogen diatomic 0.458 0.787 -0.329
H2 Hydrogen diatomic 0.458 0.787 -0.329
D2 Deuterium diatomic 0.458 0.783 -0.325
Ne Neon atom 0.073 0.381 -0.308
Na Sodium atom 23.814 24.110 -0.296
CO Carbon monoxide 1.674 1.953 -0.279
C5H8 Spiropentane 7.929 8.049 -0.120
H2+ Hydrogen cation 0.349 0.469 -0.120
H2+ Hydrogen cation 0.350 0.469 -0.120
C12H10 biphenyl 19.525 19.640 -0.116
C5H12 Butane, 2-methyl- 8.955 8.770 0.185
Be Beryllium atom 6.194 5.600 0.594
Be Beryllium atom 6.194 5.600 0.594
C10H8 Azulene 17.283 15.520 1.763
MgO magnesium oxide 6.914 1.750 5.164