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 B3LYP/aug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.796    
NaLi lithium sodium 31.838 39.999 -8.161
NaLi lithium sodium 31.838 39.999 -8.161
ClF3 Chlorine trifluoride 4.248 7.483 -3.236
SiH3Cl chlorosilane 6.396 9.113 -2.717
SiH3Cl chlorosilane 6.397 9.113 -2.716
ClF3 Chlorine trifluoride 4.878 7.483 -2.605
CH2ClCH2CH3 Propane, 1-chloro- 8.106 10.000 -1.894
CH2ClCH2CH3 Propane, 1-chloro- 8.219 10.000 -1.781
BeH2 beryllium dihydride 3.045 4.340 -1.295
BeH2 beryllium dihydride 3.045 4.340 -1.295
C6H5Br bromobenzene 13.755 14.700 -0.945
CH2CHCHCH2 1,3-Butadiene 7.959 8.881 -0.921
HCCCl Chloroacetylene 5.581 6.070 -0.489
CS2 Carbon disulfide 8.264 8.749 -0.485
CS2 Carbon disulfide 8.265 8.749 -0.484
PF3 Phosphorus trifluoride 3.944 4.414 -0.470
C6H12 Cyclohexane 10.563 11.000 -0.437
CH2CHCHCH2 1,3-Butadiene 8.498 8.881 -0.383
CSe2 Carbon diselenide 10.899 11.269 -0.371
BCl3 Borane, trichloro- 8.357 8.700 -0.343
BCl3 Borane, trichloro- 8.359 8.700 -0.341
O3 Ozone 2.765 3.079 -0.314
O3 Ozone 2.765 3.079 -0.314
CH3CH2CH2CN Butanenitrile 8.123 8.400 -0.277
C2H3Br vinyl bromide 7.315 7.590 -0.275
C2H6O2S Dimethyl sulfone 8.128 8.401 -0.273
BrCN Cyanogen bromide 5.568 5.824 -0.256
BrCN Cyanogen bromide 5.568 5.824 -0.256
CH3CH2Cl Ethyl chloride 6.342 6.590 -0.248
C2H3Cl Ethene, chloro- 6.184 6.410 -0.226
N2O4 Dinitrogen tetroxide 6.282 6.495 -0.213
C3H6 Cyclopropane 5.447 5.640 -0.193
C3H6 Cyclopropane 5.448 5.640 -0.192
C2H4S Thiirane 6.721 6.910 -0.189
C2H4S Thiirane 6.721 6.910 -0.189
C5H8O Cyclopentanone 9.070 9.250 -0.180
CH3CH(NH2)CH3 2-Propanamine 7.595 7.769 -0.174
C2H4O Ethylene oxide 4.285 4.431 -0.145
C2H4O Ethylene oxide 4.286 4.431 -0.145
NO2 Nitrogen dioxide 2.770 2.910 -0.140
NO2 Nitrogen dioxide 2.770 2.910 -0.140
NO2 Nitrogen dioxide 2.770 2.910 -0.140
NO2 Nitrogen dioxide 2.770 2.910 -0.140
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.363 6.499 -0.136
CH2Cl2 Methylene chloride 6.523 6.659 -0.136
CH2Cl2 Methylene chloride 6.523 6.659 -0.136
CH3CH2CH2CH3 Butane 7.893 8.020 -0.127
N2O Nitrous oxide 2.878 2.998 -0.120
N2O Nitrous oxide 2.878 2.998 -0.119
N2O Nitrous oxide 2.878 2.998 -0.119
NH2CH2CH2CH3 1-Propanamine 7.582 7.700 -0.118
NH2CH2CH2CH3 1-Propanamine 7.583 7.700 -0.117
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.386 6.499 -0.114
CH2CO Ketene 4.287 4.400 -0.112
CH2CO Ketene 4.288 4.400 -0.112
B2H6 Diborane 5.005 5.115 -0.110
B2H6 Diborane 5.005 5.115 -0.110
B2H6 Diborane 5.005 5.115 -0.110
H2CO Formaldehyde 2.676 2.770 -0.094
H2CO Formaldehyde 2.676 2.770 -0.093
H2CO Formaldehyde 2.676 2.770 -0.093
CH3SCH3 Dimethyl sulfide 7.463 7.550 -0.087
CH2F2 Methane, difluoro- 2.674 2.761 -0.087
AsH3 Arsine 5.382 5.468 -0.086
CH3SCH3 Dimethyl sulfide 7.464 7.550 -0.086
AsH3 Arsine 5.382 5.468 -0.086
CH2F2 Methane, difluoro- 2.676 2.761 -0.085
C5H10O 3-Pentanone 9.845 9.930 -0.085
CH3CH2NH2 Ethylamine 5.788 5.870 -0.082
CH2CHCHO Acrolein 6.301 6.379 -0.078
CH3CH2COOH Propanoic Acid 6.891 6.960 -0.069
CH3CH2OH Ethanol 5.043 5.112 -0.069
CH3CH2OH Ethanol 5.044 5.112 -0.068
CH3CCH propyne 5.484 5.550 -0.066
CH3CCH propyne 5.484 5.550 -0.066
CH3OCH3 Dimethyl ether 5.099 5.160 -0.061
CH3OCH3 Dimethyl ether 5.101 5.160 -0.059
HCN Hydrogen cyanide 2.536 2.593 -0.057
HCN Hydrogen cyanide 2.536 2.593 -0.057
HCN Hydrogen cyanide 2.536 2.593 -0.057
H2Se Hydrogen selenide 4.714 4.770 -0.056
H2Se Hydrogen selenide 4.714 4.770 -0.056
C4H10O Methyl propyl ether 8.805 8.860 -0.055
C2N2 Cyanogen 4.959 5.015 -0.055
C2N2 Cyanogen 4.959 5.015 -0.055
CH3Br methyl bromide 5.556 5.610 -0.054
CH3Br methyl bromide 5.556 5.610 -0.054
H2O Water 1.453 1.501 -0.048
H2O Water 1.453 1.501 -0.048
SO2 Sulfur dioxide 3.835 3.882 -0.048
SO2 Sulfur dioxide 3.836 3.882 -0.046
CH3CH(CH3)CH3 Isobutane 7.963 8.009 -0.046
CH3CH(CH3)CH3 Isobutane 7.963 8.009 -0.046
CH3CH2CH2CH3 Butane 7.975 8.020 -0.044
Si2H6 disilane 9.366 9.410 -0.044
Si2H6 disilane 9.366 9.410 -0.044
CH3CH2CH2CH3 Butane 7.977 8.020 -0.043
C5H11N Piperidine 10.279 10.320 -0.040
CH3CH2CHO Propanal 6.310 6.350 -0.040
CH3CH2CHO Propanal 6.310 6.350 -0.039
O2 Oxygen diatomic 1.523 1.562 -0.038
C2H4 Ethylene 4.151 4.188 -0.036
C2H4 Ethylene 4.152 4.188 -0.036
C2H4 Ethylene 4.152 4.188 -0.036
PCl3 Phosphorus trichloride 10.599 10.634 -0.035
CHCCH2CH3 1-Butyne 7.378 7.410 -0.032
O Oxygen atom 0.770 0.802 -0.032
F Fluorine atom 0.528 0.557 -0.029
H2+ Hydrogen cation 0.447 0.469 -0.023
H2+ Hydrogen cation 0.447 0.469 -0.023
CH3COOH Acetic acid 5.128 5.149 -0.022
SiH4 Silane 4.763 4.777 -0.015
SiH4 Silane 4.763 4.777 -0.015
BF3 Borane, trifluoro- 2.406 2.420 -0.013
SiH4 Silane 4.764 4.777 -0.013
Ar Argon atom 1.652 1.664 -0.013
Ne Neon atom 0.373 0.381 -0.008
CH3OH Methyl alcohol 3.205 3.210 -0.005
CH3OH Methyl alcohol 3.205 3.210 -0.004
C2H8N2 Ethylenediamine 7.196 7.200 -0.004
CH3OH Methyl alcohol 3.206 3.210 -0.004
O2 Oxygen diatomic 1.558 1.562 -0.004
O2 Oxygen diatomic 1.559 1.562 -0.003
O2 Oxygen diatomic 1.559 1.562 -0.003
C2H2 Acetylene 3.485 3.487 -0.002
C2H2 Acetylene 3.485 3.487 -0.002
OCS Carbonyl sulfide 5.090 5.090 0.000
OCS Carbonyl sulfide 5.091 5.090 0.000
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.050 8.049 0.001
C2H5CN ethyl cyanide 6.241 6.240 0.001
CO Carbon monoxide 1.955 1.953 0.002
CO Carbon monoxide 1.955 1.953 0.002
HBr hydrogen bromide 3.619 3.616 0.003
HBr hydrogen bromide 3.619 3.616 0.003
CHF3 Methane, trifluoro- 2.805 2.801 0.004
Cl2 Chlorine diatomic 4.614 4.610 0.004
Cl2 Chlorine diatomic 4.614 4.610 0.004
CHF3 Methane, trifluoro- 2.805 2.801 0.005
NF3 Nitrogen trifluoride 2.815 2.810 0.005
NF3 Nitrogen trifluoride 2.816 2.810 0.006
C3H7NO dimethylformamide 7.821 7.809 0.012
C3H7NO dimethylformamide 7.821 7.809 0.012
NO Nitric oxide 1.713 1.698 0.015
NO Nitric oxide 1.713 1.698 0.015
NO Nitric oxide 1.713 1.698 0.015
C4H4O Furan 7.252 7.230 0.023
CH3F Methyl fluoride 2.564 2.540 0.024
CH3F Methyl fluoride 2.564 2.540 0.024
CH3F Methyl fluoride 2.564 2.540 0.024
CCl2O Phosgene 6.815 6.790 0.025
SO3 Sulfur trioxide 4.324 4.297 0.026
SO3 Sulfur trioxide 4.324 4.297 0.027
HF Hydrogen fluoride 0.828 0.800 0.028
HF Hydrogen fluoride 0.828 0.800 0.028
HF Hydrogen fluoride 0.828 0.800 0.028
CH3Cl Methyl chloride 4.444 4.416 0.028
CH3Cl Methyl chloride 4.445 4.416 0.029
CH3Cl Methyl chloride 4.445 4.416 0.029
HD Deuterium hydride 0.822 0.791 0.031
CH3NO2 Methane, nitro- 4.832 4.800 0.032
CH3NO2 Methane, nitro- 4.833 4.800 0.033
N2H4 Hydrazine 3.493 3.460 0.033
N2H4 Hydrazine 3.493 3.460 0.033
H2 Hydrogen diatomic 0.822 0.787 0.034
H2 Hydrogen diatomic 0.822 0.787 0.034
CO2 Carbon dioxide 2.545 2.507 0.038
CO2 Carbon dioxide 2.545 2.507 0.038
CO2 Carbon dioxide 2.545 2.507 0.038
D2 Deuterium diatomic 0.822 0.783 0.039
CHFCl2 fluorodichloromethane 6.655 6.611 0.044
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.925 7.880 0.045
HCOOH Formic acid 3.369 3.319 0.050
C4H6O2 2,3-Butanedione 8.251 8.201 0.050
HCOOH Formic acid 3.370 3.319 0.051
CH3CH2SH ethanethiol 7.431 7.380 0.051
CH3CH2SH ethanethiol 7.431 7.380 0.051
HCOOH Formic acid 3.371 3.319 0.051
N2 Nitrogen diatomic 1.765 1.710 0.054
N2 Nitrogen diatomic 1.765 1.710 0.055
N2 Nitrogen diatomic 1.765 1.710 0.055
N2 Nitrogen diatomic 1.765 1.710 0.055
NH3 Ammonia 2.157 2.103 0.055
NH3 Ammonia 2.158 2.103 0.055
NH3 Ammonia 2.158 2.103 0.055
F2 Fluorine diatomic 1.222 1.160 0.061
F2 Fluorine diatomic 1.222 1.160 0.061
C2H6 Ethane 4.289 4.226 0.062
CH3COCH3 Acetone 6.337 6.270 0.067
GeF4 Germanium tetrafluoride 4.120 4.050 0.070
CH2CHCH3 Propene 6.060 5.990 0.071
CH2CHCH3 Propene 6.061 5.990 0.072
SeF6 Selenium hexafluoride 5.392 5.320 0.073
CH3OCHO methyl formate 5.123 5.050 0.073
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.474 8.401 0.073
GeF4 Germanium tetrafluoride 4.124 4.050 0.074
CH4 Methane 2.522 2.448 0.074
CH4 Methane 2.522 2.448 0.074
CH4 Methane 2.523 2.448 0.075
AsCl3 Arsenous trichloride 11.446 11.370 0.076
CH2FCl fluorochloromethane 4.586 4.509 0.077
Cl2CS Thiophosgene 9.650 9.573 0.077
H2S Hydrogen sulfide 3.710 3.631 0.079
H2S Hydrogen sulfide 3.710 3.631 0.079
H2S Hydrogen sulfide 3.710 3.631 0.080
C2H6 Ethane 4.307 4.226 0.081
C2H6 Ethane 4.307 4.226 0.081
C2H6 Ethane 4.307 4.226 0.081
CH3CCCH3 2-Butyne 7.561 7.480 0.081
CH3CH2SH ethanethiol 7.461 7.380 0.081
C6H5CHO benzaldehyde 12.883 12.800 0.082
C6H12 hex-1-ene 11.735 11.650 0.085
HCl Hydrogen chloride 2.600 2.515 0.085
HCl Hydrogen chloride 2.600 2.515 0.085
HCl Hydrogen chloride 2.600 2.515 0.086
H Hydrogen atom 0.760 0.667 0.093
CH2CHCHO Acrolein 6.475 6.379 0.096
CH2CHCHO Acrolein 6.475 6.379 0.096
C Carbon atom 1.863 1.760 0.103
CHONH2 formamide 4.191 4.080 0.112
CHONH2 formamide 4.192 4.080 0.112
CHONH2 formamide 4.192 4.080 0.113
CF3Cl Methane, chlorotrifluoro- 4.763 4.650 0.113
HCOOC2H5 Ethyl formate 6.996 6.880 0.116
F2SO Thionyl Fluoride 4.049 3.927 0.122
CH2CHCH2CH3 1-Butene 7.956 7.830 0.126
CH2CHCH2CH3 1-Butene 7.956 7.830 0.126
C4H10O 1-Butanol 8.696 8.570 0.127
HCOOH Formic acid 3.448 3.319 0.129
CH3CHCHCH3 2-Butene, (E)- 8.011 7.880 0.131
CF3CHF2 pentafluoroethane 4.756 4.623 0.133
CH2Br2 dibromomethane 8.813 8.680 0.133
CH2Br2 dibromomethane 8.813 8.680 0.133
CH3CN Acetonitrile 4.415 4.280 0.135
CH3CN Acetonitrile 4.415 4.280 0.136
C4H10O Ethoxy ethane 8.866 8.730 0.137
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.177 8.030 0.147
CH2ClCH2OH 2-Chloroethanol 7.029 6.880 0.149
C3H7OH 1-Propanol 6.820 6.670 0.150
CH3NH2 methyl amine 3.904 3.754 0.151
CH3NH2 methyl amine 3.904 3.754 0.151
CH3NH2 methyl amine 3.904 3.754 0.151
CH3SOCH3 Dimethyl sulfoxide 8.126 7.969 0.156
C3H7OH 1-Propanol 6.846 6.670 0.176
PBr3 Phosphorus tribromide 14.558 14.380 0.179
FCN Cyanogen fluoride 2.736 2.550 0.186
FCN Cyanogen fluoride 2.736 2.550 0.186
C4H8O2 Ethyl acetate 8.808 8.620 0.188
CF3Br Bromotrifluoromethane 5.841 5.650 0.191
CF3Br Bromotrifluoromethane 5.841 5.650 0.191
C4H5N Pyrrole 8.137 7.940 0.197
CH3CHOHCH3 Isopropyl alcohol 6.868 6.670 0.198
SF6 Sulfur Hexafluoride 4.689 4.490 0.199
C2H5F fluoroethane 4.369 4.164 0.205
C3H8 Propane 6.134 5.921 0.213
C3H8 Propane 6.134 5.921 0.213
C3H8 Propane 6.134 5.921 0.213
CHBr3 bromoform 12.053 11.840 0.213
C3H4N2 1H-Imidazole 7.307 7.090 0.217
C10H22 Decane 19.317 19.100 0.217
C2H5Br Ethyl bromide 7.504 7.280 0.224
C2H5Br Ethyl bromide 7.504 7.280 0.224
CH3CHCl2 Ethane, 1,1-dichloro- 8.400 8.161 0.239
CH3CONH2 Acetamide 5.927 5.670 0.257
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.420 8.150 0.270
CHF2Cl difluorochloromethane 4.711 4.440 0.272
C3H6O3 1,3,5-Trioxane 7.297 7.020 0.277
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.283 8.000 0.282
P4 Phosphorus tetramer 13.887 13.589 0.299
CH3CHO Acetaldehyde 4.578 4.278 0.300
CH3CHO Acetaldehyde 4.578 4.278 0.300
GeCl4 Germanium Tetrachloride 12.804 12.490 0.313
C6H6 Benzene 10.275 9.959 0.315
C3F8 perfluoropropane 6.853 6.525 0.328
PF5 Phosphorus pentafluoride 3.983 3.650 0.333
Br2 Bromine diatomic 6.770 6.431 0.338
Br2 Bromine diatomic 6.770 6.431 0.338
P Phosphorus atom 3.969 3.630 0.339
CF2Cl2 difluorodichloromethane 6.714 6.370 0.343
CF2Cl2 difluorodichloromethane 6.714 6.370 0.344
CH3NHCH3 Dimethylamine 5.799 5.447 0.351
CH3SH Methanethiol 5.551 5.186 0.365
CH3SH Methanethiol 5.551 5.186 0.365
CH3SH Methanethiol 5.551 5.186 0.365
CH2CCl2 Ethene, 1,1-dichloro- 8.211 7.830 0.380
PH3 Phosphine 4.619 4.237 0.382
PH3 Phosphine 4.619 4.237 0.382
PH3 Phosphine 4.619 4.237 0.383
CH2CCH2 allene 6.111 5.690 0.421
CH2CCH2 allene 6.113 5.690 0.423
C10H8 naphthalene 17.839 17.400 0.440
CHCl3 Chloroform 8.598 8.129 0.469
CHCl3 Chloroform 8.600 8.129 0.470
GeH4 Germane 5.297 4.770 0.527
GeH4 Germane 5.299 4.770 0.529
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.531 8.000 0.531
BBr3 Boron tribromide 11.882 11.351 0.531
As4 Arsenic tetramer 17.834 17.293 0.541
CCl4 Carbon tetrachloride 10.608 10.002 0.606
CO Carbon monoxide 2.560 1.953 0.607
C4H2 Diacetylene 7.421 6.811 0.610
C4H2 Diacetylene 7.421 6.811 0.610
C3F6 hexafluoropropene 6.519 5.838 0.681
N(CH3)3 Trimethylamine 7.768 7.076 0.692
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.662 17.886 0.776
C3H5Cl 1-Propene, 3-chloro- 8.260 7.400 0.860
C6H5CN phenyl cyanide 12.891 11.981 0.910
N2 Nitrogen diatomic 2.835 1.710 1.125
C6H4Cl2 1,3-dichlorobenzene 14.874 13.729 1.145
B3N3H6 borazine 9.296 8.000 1.295
C10H8 Azulene 19.496 15.520 3.976
MgO magnesium oxide 7.916 1.750 6.166