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 B3PW91/aug-cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.747    
NaLi lithium sodium 34.308 39.999 -5.691
ClF3 Chlorine trifluoride 4.158 7.483 -3.325
SiH3Cl chlorosilane 6.364 9.113 -2.749
SiH3Cl chlorosilane 6.364 9.113 -2.749
ClF3 Chlorine trifluoride 4.754 7.483 -2.729
CH3CHClCH2CH3 Butane, 2-chloro- 9.877 12.499 -2.622
Li Lithium atom 22.001 24.330 -2.329
Li Lithium atom 22.001 24.330 -2.329
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.975 11.301 -1.326
BeH2 beryllium dihydride 3.101 4.340 -1.240
BeH2 beryllium dihydride 3.101 4.340 -1.240
C5H12O 1-Pentanol 10.538 11.581 -1.043
CS2 Carbon disulfide 8.040 8.749 -0.709
CS2 Carbon disulfide 8.040 8.749 -0.708
BCl3 Borane, trichloro- 8.087 8.700 -0.613
BCl3 Borane, trichloro- 8.088 8.700 -0.612
PF3 Phosphorus trifluoride 3.908 4.414 -0.506
C5H12 Propane, 2,2-dimethyl- 9.777 10.240 -0.462
N2O4 Dinitrogen tetroxide 6.036 6.495 -0.459
N2O4 Dinitrogen tetroxide 6.040 6.495 -0.455
O3 Ozone 2.632 3.079 -0.448
O3 Ozone 2.632 3.079 -0.448
BrCN Cyanogen bromide 5.391 5.824 -0.433
BrCN Cyanogen bromide 5.391 5.824 -0.433
CH2Cl2 Methylene chloride 6.251 6.659 -0.409
CH2Cl2 Methylene chloride 6.251 6.659 -0.409
CH3CH2Cl Ethyl chloride 6.204 6.590 -0.386
CHBr3 bromoform 11.455 11.840 -0.385
CH2CHCHCH2 1,3-Butadiene 8.498 8.881 -0.383
C2H3Cl Ethene, chloro- 6.042 6.410 -0.369
PCl3 Phosphorus trichloride 10.280 10.634 -0.353
C2H4S Thiirane 6.574 6.910 -0.336
C2H4S Thiirane 6.574 6.910 -0.336
CH2Br2 dibromomethane 8.344 8.680 -0.336
CH2Br2 dibromomethane 8.344 8.680 -0.336
CH3Br methyl bromide 5.278 5.610 -0.332
CH3Br methyl bromide 5.278 5.610 -0.332
C6H12 Cyclohexane 10.670 11.000 -0.329
AsCl3 Arsenous trichloride 11.049 11.370 -0.321
HBr hydrogen bromide 3.316 3.616 -0.300
HBr hydrogen bromide 3.316 3.616 -0.300
H2Se Hydrogen selenide 4.474 4.770 -0.296
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.207 6.499 -0.293
Cl2 Chlorine diatomic 4.338 4.610 -0.273
Cl2 Chlorine diatomic 4.338 4.610 -0.273
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.233 6.499 -0.267
C5H10 Cyclopentane 8.907 9.170 -0.262
C5H10 Cyclopentane 8.907 9.170 -0.262
NO2 Nitrogen dioxide 2.674 2.910 -0.236
NO2 Nitrogen dioxide 2.674 2.910 -0.236
NO2 Nitrogen dioxide 2.674 2.910 -0.236
CCl2O Phosgene 6.558 6.790 -0.232
CH3SCH3 Dimethyl sulfide 7.339 7.550 -0.211
CH3SCH3 Dimethyl sulfide 7.339 7.550 -0.211
CH3CH(NH2)CH3 2-Propanamine 7.566 7.769 -0.204
AsH3 Arsine 5.265 5.468 -0.203
C3H6 Cyclopropane 5.447 5.640 -0.193
C3H6 Cyclopropane 5.448 5.640 -0.192
Cl Chlorine atom 1.988 2.180 -0.192
Cl Chlorine atom 1.988 2.180 -0.192
Cl Chlorine atom 1.988 2.180 -0.192
C3H8O2 Methane, dimethoxy- 7.509 7.700 -0.191
Ar Argon atom 1.483 1.664 -0.181
N2O Nitrous oxide 2.818 2.998 -0.180
N2O Nitrous oxide 2.818 2.998 -0.180
N2O Nitrous oxide 2.818 2.998 -0.180
C2H4O Ethylene oxide 4.252 4.431 -0.178
C2H4O Ethylene oxide 4.253 4.431 -0.178
C2H6O2S Dimethyl sulfone 8.226 8.401 -0.175
C2H6O2S Dimethyl sulfone 8.226 8.401 -0.175
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.231 8.401 -0.169
CH2CO Ketene 4.232 4.400 -0.168
CH2CO Ketene 4.232 4.400 -0.167
CH2F2 Methane, difluoro- 2.609 2.761 -0.152
CH2F2 Methane, difluoro- 2.609 2.761 -0.152
H2CO Formaldehyde 2.619 2.770 -0.151
H2CO Formaldehyde 2.619 2.770 -0.151
H2CO Formaldehyde 2.619 2.770 -0.151
NH2CH2CH2CH3 1-Propanamine 7.550 7.700 -0.149
OCS Carbonyl sulfide 4.944 5.090 -0.146
OCS Carbonyl sulfide 4.945 5.090 -0.146
CH3Cl Methyl chloride 4.281 4.416 -0.135
CH3Cl Methyl chloride 4.281 4.416 -0.135
CH3Cl Methyl chloride 4.281 4.416 -0.135
Br2 Bromine diatomic 6.300 6.431 -0.131
NF3 Nitrogen trifluoride 2.683 2.810 -0.127
NF3 Nitrogen trifluoride 2.683 2.810 -0.126
H2O Water 1.375 1.501 -0.126
H2O Water 1.376 1.501 -0.125
O Oxygen atom 0.677 0.802 -0.125
O Oxygen atom 0.677 0.802 -0.125
CH3CH2NH2 Ethylamine 5.746 5.870 -0.123
CH2ClCHCl2 1,1,2-trichloroethane 10.138 10.260 -0.123
CH3COCH2CH3 2-Butanone 8.074 8.190 -0.116
CH2CHCHO Acrolein 6.267 6.379 -0.112
F Fluorine atom 0.445 0.557 -0.112
F Fluorine atom 0.445 0.557 -0.112
C5H11Cl Pentane, 1-chloro- 11.888 12.000 -0.112
CH3CH2OH Ethanol 5.008 5.112 -0.104
CH3CH2OH Ethanol 5.009 5.112 -0.103
H2S Hydrogen sulfide 3.532 3.631 -0.099
H2S Hydrogen sulfide 3.532 3.631 -0.099
H2S Hydrogen sulfide 3.532 3.631 -0.099
HCl Hydrogen chloride 2.417 2.515 -0.098
HCl Hydrogen chloride 2.417 2.515 -0.098
HCl Hydrogen chloride 2.417 2.515 -0.098
HCN Hydrogen cyanide 2.496 2.593 -0.097
HCN Hydrogen cyanide 2.497 2.593 -0.097
HCN Hydrogen cyanide 2.497 2.593 -0.097
O2 Oxygen diatomic 1.467 1.562 -0.095
O2 Oxygen diatomic 1.467 1.562 -0.095
O2 Oxygen diatomic 1.467 1.562 -0.095
CH3CCH propyne 5.458 5.550 -0.092
CH3CCH propyne 5.458 5.550 -0.092
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.939 8.030 -0.091
CH3OCH3 Dimethyl ether 5.072 5.160 -0.088
CH3OCH3 Dimethyl ether 5.073 5.160 -0.087
C5H10O 3-Pentanone 9.843 9.930 -0.087
C5H10O 3-Pentanone 9.843 9.930 -0.087
CHF3 Methane, trifluoro- 2.718 2.801 -0.083
CHF3 Methane, trifluoro- 2.718 2.801 -0.083
CH3COOH Acetic acid 5.067 5.149 -0.082
C2H8N2 Ethylenediamine 7.121 7.200 -0.079
C2N2 Cyanogen 4.938 5.015 -0.077
C2N2 Cyanogen 4.938 5.015 -0.077
CF3Br Bromotrifluoromethane 5.574 5.650 -0.076
C4H10O Methyl propyl ether 8.785 8.860 -0.075
CF3Cl Methane, chlorotrifluoro- 4.581 4.650 -0.069
CH3CH2SH ethanethiol 7.310 7.380 -0.069
CH3CH2SH ethanethiol 7.310 7.380 -0.069
CF3Cl Methane, chlorotrifluoro- 4.581 4.650 -0.069
BF3 Borane, trifluoro- 2.351 2.420 -0.068
CH3CH2CHO Propanal 6.285 6.350 -0.065
CH3CH2CHO Propanal 6.285 6.350 -0.065
C2H6O2 1,2-Ethanediol 5.646 5.710 -0.064
C2H4 Ethylene 4.125 4.188 -0.063
C2H4 Ethylene 4.125 4.188 -0.063
C2H4 Ethylene 4.125 4.188 -0.063
C2H2 Acetylene 3.424 3.487 -0.062
C2H2 Acetylene 3.424 3.487 -0.062
NO Nitric oxide 1.636 1.698 -0.062
NO Nitric oxide 1.636 1.698 -0.062
NO Nitric oxide 1.636 1.698 -0.062
C5H10 2-Pentene, (E)- 9.779 9.839 -0.061
SO2 Sulfur dioxide 3.822 3.882 -0.060
SO2 Sulfur dioxide 3.823 3.882 -0.060
C5H11N Piperidine 10.263 10.320 -0.057
CH3NO2 Methane, nitro- 4.747 4.800 -0.053
CH3NO2 Methane, nitro- 4.747 4.800 -0.053
N2H4 Hydrazine 3.408 3.460 -0.053
N2H4 Hydrazine 3.408 3.460 -0.053
HF Hydrogen fluoride 0.749 0.800 -0.051
HF Hydrogen fluoride 0.749 0.800 -0.051
CHOCH2CH2CH3 Butanal 8.129 8.180 -0.051
F2 Fluorine diatomic 1.112 1.160 -0.049
F2 Fluorine diatomic 1.112 1.160 -0.049
CH3OH Methyl alcohol 3.162 3.210 -0.048
CH3OH Methyl alcohol 3.162 3.210 -0.047
CH3OH Methyl alcohol 3.163 3.210 -0.047
N Nitrogen atom 1.056 1.100 -0.044
C5H5N Pyridine 9.451 9.493 -0.042
CO Carbon monoxide 1.914 1.953 -0.039
CO Carbon monoxide 1.914 1.953 -0.039
C5H12 Pentane 9.844 9.879 -0.036
CH3CH2CH2CH3 Butane 7.985 8.020 -0.035
CH3CH2CH2CH3 Butane 7.985 8.020 -0.035
CH3CH(CH3)CH3 Isobutane 7.975 8.009 -0.034
CH3CH(CH3)CH3 Isobutane 7.975 8.009 -0.034
CF4 Carbon tetrafluoride 2.791 2.824 -0.033
CH3CH2SH ethanethiol 7.347 7.380 -0.033
CO2 Carbon dioxide 2.474 2.507 -0.033
CO2 Carbon dioxide 2.474 2.507 -0.033
CO2 Carbon dioxide 2.474 2.507 -0.033
HCOOH Formic acid 3.289 3.319 -0.030
HCOOH Formic acid 3.289 3.319 -0.030
HCOOH Formic acid 3.290 3.319 -0.030
H2+ Hydrogen cation 0.441 0.469 -0.029
C4H4O Furan 7.206 7.230 -0.024
C4H4O Furan 7.207 7.230 -0.023
NH3 Ammonia 2.080 2.103 -0.023
NH3 Ammonia 2.080 2.103 -0.023
NH3 Ammonia 2.080 2.103 -0.023
N Nitrogen atom 1.082 1.100 -0.018
C3H4N2 1H-Pyrazole 7.212 7.230 -0.017
CH2ClCH2OH 2-Chloroethanol 6.863 6.880 -0.017
CH3F Methyl fluoride 2.524 2.540 -0.016
CH3F Methyl fluoride 2.524 2.540 -0.016
CH3F Methyl fluoride 2.524 2.540 -0.016
CH3CCl3 Ethane, 1,1,1-trichloro- 10.104 10.120 -0.016
B2H6 Diborane 5.103 5.115 -0.012
B2H6 Diborane 5.103 5.115 -0.012
B2H6 Diborane 5.103 5.115 -0.012
As4 Arsenic tetramer 17.281 17.293 -0.012
C2H5CN ethyl cyanide 6.232 6.240 -0.008
C2H5Br Ethyl bromide 7.274 7.280 -0.007
C5H10O 2-Pentanone 9.938 9.930 0.008
CH3CHCl2 Ethane, 1,1-dichloro- 8.169 8.161 0.008
GeF4 Germanium tetrafluoride 4.061 4.050 0.011
C Carbon atom 1.773 1.760 0.013
C Carbon atom 1.773 1.760 0.013
C5H12O Propane, 1-ethoxy- 10.694 10.680 0.015
HD Deuterium hydride 0.807 0.791 0.016
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.167 8.150 0.016
H2 Hydrogen diatomic 0.807 0.787 0.020
H2 Hydrogen diatomic 0.807 0.787 0.020
D2 Deuterium diatomic 0.807 0.783 0.024
CH3OCHO methyl formate 5.074 5.050 0.024
CHONH2 formamide 4.106 4.080 0.026
H Hydrogen atom 0.694 0.667 0.027
H Hydrogen atom 0.694 0.667 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.908 9.879 0.028
C5H11N Piperidine 10.349 10.320 0.030
CF3CHF2 pentafluoroethane 4.653 4.623 0.030
CH3CF3 Ethane, 1,1,1-trifluoro- 4.433 4.400 0.033
CH3COCH3 Acetone 6.309 6.270 0.039
CH3COCH3 Acetone 6.309 6.270 0.040
HCOOH Formic acid 3.366 3.319 0.047
C4H10O 2-Butanol, (.+/-.)- 8.621 8.570 0.051
SiH4 Silane 4.831 4.777 0.054
SiH4 Silane 4.832 4.777 0.054
SiH4 Silane 4.832 4.777 0.054
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.936 7.880 0.056
CH2CHCHO Acrolein 6.442 6.379 0.063
C6H5F Fluorobenzene 10.264 10.200 0.064
C6H5CHO benzaldehyde 12.868 12.800 0.068
C6H5CHO benzaldehyde 12.869 12.800 0.069
Si2H6 disilane 9.481 9.410 0.072
Si2H6 disilane 9.481 9.410 0.072
CH4 Methane 2.520 2.448 0.072
CH2CHCH3 Propene 6.062 5.990 0.072
CH4 Methane 2.520 2.448 0.072
CH4 Methane 2.521 2.448 0.073
CH2CHCH3 Propene 6.063 5.990 0.073
HCOOC2H5 Ethyl formate 6.955 6.880 0.074
SO3 Sulfur trioxide 4.374 4.297 0.077
SO3 Sulfur trioxide 4.374 4.297 0.077
CF2Cl2 difluorodichloromethane 6.449 6.370 0.078
P4 Phosphorus tetramer 13.667 13.589 0.079
C10H16 adamantane 16.009 15.930 0.079
CF2Cl2 difluorodichloromethane 6.451 6.370 0.080
C2H6 Ethane 4.308 4.226 0.082
C2H6 Ethane 4.308 4.226 0.082
C2H6 Ethane 4.308 4.226 0.082
CFCl3 Trichloromonofluoromethane 8.337 8.249 0.087
CH3COOCH3 methyl acetate 6.898 6.811 0.087
C4H8O2 1,4-Dioxane 8.518 8.430 0.088
C6H14 Hexane 11.723 11.630 0.094
C2F6 hexafluoroethane 4.770 4.668 0.102
CH3NH2 methyl amine 3.857 3.754 0.103
CH3NH2 methyl amine 3.857 3.754 0.103
CH3NH2 methyl amine 3.857 3.754 0.103
CH3CCCH3 2-Butyne 7.585 7.480 0.104
CH3SOCH3 Dimethyl sulfoxide 8.074 7.969 0.105
C4H10O Ethoxy ethane 8.846 8.730 0.117
C4H10O Ethoxy ethane 8.846 8.730 0.117
CH3CN Acetonitrile 4.398 4.280 0.119
CH3CN Acetonitrile 4.399 4.280 0.119
CHOCHCHCH3 2-Butenal 8.622 8.500 0.122
C3H7OH 1-Propanol 6.793 6.670 0.123
CHCl3 Chloroform 8.254 8.129 0.124
CHCl3 Chloroform 8.254 8.129 0.125
C4H4O2 2-Oxetanone, 4-methylene- 8.125 8.000 0.125
CH2CHCH2CH3 1-Butene 7.960 7.830 0.130
C4H5N Pyrrole 8.076 7.940 0.136
C4H5N Pyrrole 8.076 7.940 0.136
P Phosphorus atom 3.768 3.630 0.138
SiF4 Silicon tetrafluoride 3.463 3.319 0.144
C3H4N2 1H-Imidazole 7.237 7.090 0.148
C3H4N2 1H-Imidazole 7.238 7.090 0.148
CH3CHCHCH3 2-Butene, (E)- 8.032 7.880 0.152
CH2CCl2 Ethene, 1,1-dichloro- 7.986 7.830 0.156
C4H8O2 Ethyl acetate 8.787 8.620 0.167
CH3CHOHCH3 Isopropyl alcohol 6.842 6.670 0.173
C3H8O3 1,2,3-Propanetriol 8.043 7.860 0.183
CH3CONH2 Acetamide 5.857 5.670 0.187
C6H5OH phenol 11.098 10.909 0.189
SiCl4 Silane, tetrachloro- 11.478 11.269 0.208
CCl4 Carbon tetrachloride 10.212 10.002 0.210
CCl4 Carbon tetrachloride 10.212 10.002 0.210
B Boron atom 3.245 3.030 0.215
B Boron atom 3.245 3.030 0.215
C3H8 Propane 6.140 5.921 0.218
C3H8 Propane 6.140 5.921 0.218
SF6 Sulfur Hexafluoride 4.708 4.490 0.218
SF6 Sulfur Hexafluoride 4.708 4.490 0.218
C3H8 Propane 6.140 5.921 0.218
CH3SH Methanethiol 5.407 5.186 0.220
CH3SH Methanethiol 5.407 5.186 0.221
CH3SH Methanethiol 5.407 5.186 0.221
C3H6O3 1,3,5-Trioxane 7.246 7.020 0.226
C3H6O3 1,3,5-Trioxane 7.246 7.020 0.226
Na Sodium atom 24.337 24.110 0.227
Na Sodium atom 24.337 24.110 0.227
C5H9N Propanenitrile, 2,2-dimethyl- 9.837 9.591 0.246
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.259 8.000 0.258
CH3CHO Acetaldehyde 4.537 4.278 0.259
CH3CHO Acetaldehyde 4.538 4.278 0.260
C6H10 1-Hexyne 11.174 10.900 0.274
C6H6 Benzene 10.262 9.959 0.303
C6H6 Benzene 10.263 9.959 0.304
C4H5N (E)-2-Butenenitrile 8.509 8.201 0.308
PH3 Phosphine 4.545 4.237 0.308
PH3 Phosphine 4.545 4.237 0.308
PH3 Phosphine 4.546 4.237 0.309
CH3NHCH3 Dimethylamine 5.765 5.447 0.318
CHClCCl2 Trichloroethylene 10.079 9.751 0.328
PF5 Phosphorus pentafluoride 4.009 3.650 0.359
PF5 Phosphorus pentafluoride 4.009 3.650 0.359
CH2CCH2 allene 6.086 5.690 0.396
CH2CCH2 allene 6.087 5.690 0.397
C6H5CH3 toluene 12.303 11.861 0.442
C10H8 naphthalene 17.850 17.400 0.450
C10H8 naphthalene 17.850 17.400 0.450
C4H4S Thiophene 9.473 9.010 0.463
C6H5NH2 aniline 12.070 11.581 0.490
GeH4 Germane 5.279 4.770 0.509
GeH4 Germane 5.282 4.770 0.512
C6H5CHCH2 Styrene 14.924 14.409 0.515
C6H5Cl chlorobenzene 12.418 11.861 0.558
C3F6 hexafluoropropene 6.407 5.838 0.568
C4H2 Diacetylene 7.392 6.811 0.581
C4H2 Diacetylene 7.392 6.811 0.581
C3H2N2 Malononitrile 6.373 5.790 0.584
N(CH3)3 Trimethylamine 7.739 7.076 0.663
C5H8 Spiropentane 8.739 8.049 0.689
C2H5SC2H5 Diethyl sulfide 11.240 10.549 0.691
C6H5NO2 Nitrobenzene 12.984 12.259 0.725
Be Beryllium atom 6.356 5.600 0.756
Be Beryllium atom 6.356 5.600 0.756
N2 Nitrogen diatomic 2.611 1.710 0.901
C5H12 Butane, 2-methyl- 9.758 8.770 0.988
MgO magnesium oxide 8.246 1.750 6.496