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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/aug-cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.391    
Li Lithium atom 20.553 24.330 -3.777
CH3CHClCH2CH3 Butane, 2-chloro- 9.806 12.499 -2.693
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.899 11.301 -1.401
C5H12O 1-Pentanol 10.459 11.581 -1.121
CH2CHCHCH2 1,3-Butadiene 7.866 8.881 -1.015
Na Sodium atom 23.274 24.110 -0.836
CSe2 Carbon diselenide 10.493 11.269 -0.776
CS2 Carbon disulfide 7.987 8.749 -0.762
BCl3 Borane, trichloro- 8.017 8.700 -0.682
PBr3 Phosphorus tribromide 13.717 14.380 -0.663
PF3 Phosphorus trifluoride 3.837 4.414 -0.578
CHBr3 bromoform 11.312 11.840 -0.528
C5H12 Propane, 2,2-dimethyl- 9.718 10.240 -0.521
PCl3 Phosphorus trichloride 10.123 10.634 -0.511
BrCN Cyanogen bromide 5.330 5.824 -0.494
AsCl3 Arsenous trichloride 10.890 11.370 -0.481
CH2Cl2 Methylene chloride 6.188 6.659 -0.471
O3 Ozone 2.614 3.079 -0.465
CH3CH2Cl Ethyl chloride 6.157 6.590 -0.433
C2H4S Thiirane 6.508 6.910 -0.402
CH3Br methyl bromide 5.235 5.610 -0.375
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.145 6.499 -0.354
H2Se Hydrogen selenide 4.428 4.770 -0.342
HBr hydrogen bromide 3.283 3.616 -0.333
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.172 6.499 -0.327
CCl2O Phosgene 6.476 6.790 -0.314
Cl2 Chlorine diatomic 4.296 4.610 -0.314
Cl2 Chlorine diatomic 4.296 4.610 -0.314
CHFCl2 fluorodichloromethane 6.310 6.611 -0.301
C6H10O cyclohexanone 10.763 11.061 -0.298
C2H6O2S Dimethyl sulfone 8.113 8.401 -0.288
C5H8O Cyclopentanone 8.979 9.250 -0.271
CH3SCH3 Dimethyl sulfide 7.281 7.550 -0.269
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.132 8.401 -0.268
GeCl4 Germanium Tetrachloride 12.225 12.490 -0.265
NO2 Nitrogen dioxide 2.650 2.910 -0.260
NO2 Nitrogen dioxide 2.650 2.910 -0.260
CH3CH(NH2)CH3 2-Propanamine 7.510 7.769 -0.259
C3H6 Cyclopropane 5.411 5.640 -0.229
C2H4O Ethylene oxide 4.216 4.431 -0.215
Cl Chlorine atom 1.971 2.180 -0.209
Cl Chlorine atom 1.971 2.180 -0.209
NH2CH2CH2CH3 1-Propanamine 7.492 7.700 -0.208
N2O Nitrous oxide 2.791 2.998 -0.207
N2O Nitrous oxide 2.791 2.998 -0.207
C5H11Cl Pentane, 1-chloro- 11.796 12.000 -0.204
CH2CO Ketene 4.198 4.400 -0.202
Ar Argon atom 1.471 1.664 -0.194
CH3COCH2CH3 2-Butanone 8.001 8.190 -0.189
OCS Carbonyl sulfide 4.901 5.090 -0.189
CH3CH2COOH Propanoic Acid 6.773 6.960 -0.187
Br2 Bromine diatomic 6.245 6.431 -0.186
CH2F2 Methane, difluoro- 2.577 2.761 -0.183
CH2ClCHCl2 1,1,2-trichloroethane 10.081 10.260 -0.180
NF3 Nitrogen trifluoride 2.631 2.810 -0.179
C4H10O Methyl propyl ether 8.682 8.860 -0.178
H2CO Formaldehyde 2.593 2.770 -0.176
S Sulfur atom 2.725 2.900 -0.175
S Sulfur atom 2.725 2.900 -0.175
C5H10O 3-Pentanone 9.756 9.930 -0.174
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.856 8.030 -0.174
CH3CH2NH2 Ethylamine 5.699 5.870 -0.171
CH3CH2CH2CH3 Butane 7.851 8.020 -0.168
CH3Cl Methyl chloride 4.248 4.416 -0.167
C4H8O Furan, tetrahydro- 7.714 7.880 -0.167
O2 Oxygen diatomic 1.405 1.562 -0.157
C2H8N2 Ethylenediamine 7.055 7.200 -0.145
CH2FCl fluorochloromethane 4.365 4.509 -0.145
C5H10 2-Pentene, (E)- 9.696 9.839 -0.143
CH3CH2OH Ethanol 4.969 5.112 -0.143
H2O Water 1.358 1.501 -0.143
C2N2 Cyanogen 4.874 5.015 -0.140
C2N2 Cyanogen 4.874 5.015 -0.140
CF3Cl Methane, chlorotrifluoro- 4.513 4.650 -0.137
CH3COOH Acetic acid 5.014 5.149 -0.135
CH3CCH propyne 5.415 5.550 -0.135
H2S Hydrogen sulfide 3.496 3.631 -0.134
H2S Hydrogen sulfide 3.496 3.631 -0.134
O Oxygen atom 0.668 0.802 -0.134
CH3OCH3 Dimethyl ether 5.028 5.160 -0.132
CH3CH2SH ethanethiol 7.252 7.380 -0.128
C5H5N Pyridine 9.367 9.493 -0.127
CHOCH2CH2CH3 Butanal 8.054 8.180 -0.126
CH3CH2CHO Propanal 6.224 6.350 -0.125
CHF3 Methane, trifluoro- 2.677 2.801 -0.124
CH3CCl3 Ethane, 1,1,1-trichloro- 9.999 10.120 -0.121
SeF6 Selenium hexafluoride 5.201 5.320 -0.119
HCl Hydrogen chloride 2.395 2.515 -0.119
HCl Hydrogen chloride 2.395 2.515 -0.119
CF3Br Bromotrifluoromethane 5.531 5.650 -0.119
C2H6O2 1,2-Ethanediol 5.593 5.710 -0.117
F Fluorine atom 0.440 0.557 -0.117
F Fluorine atom 0.440 0.557 -0.117
HCN Hydrogen cyanide 2.477 2.593 -0.116
HCN Hydrogen cyanide 2.477 2.593 -0.116
SO2 Sulfur dioxide 3.772 3.882 -0.110
O2 Oxygen diatomic 1.453 1.562 -0.109
O2 Oxygen diatomic 1.453 1.562 -0.109
BF3 Borane, trifluoro- 2.318 2.420 -0.102
C5H12 Pentane 9.782 9.879 -0.098
CH3NO2 Methane, nitro- 4.703 4.800 -0.097
CH3CH2SH ethanethiol 7.287 7.380 -0.093
C2H4 Ethylene 4.096 4.188 -0.092
C2H4 Ethylene 4.096 4.188 -0.092
C4H4O Furan 7.141 7.230 -0.089
N2H4 Hydrazine 3.371 3.460 -0.089
C2H2 Acetylene 3.399 3.487 -0.088
CH3CH2CH2CH3 Butane 7.938 8.020 -0.082
CF4 Carbon tetrafluoride 2.744 2.824 -0.081
CH2ClCH2OH 2-Chloroethanol 6.800 6.880 -0.080
CH3CH(CH3)CH3 Isobutane 7.930 8.009 -0.080
CH3CH(CH3)CH3 Isobutane 7.930 8.009 -0.080
C4H6O2 2,3-Butanedione 8.122 8.201 -0.079
NO Nitric oxide 1.620 1.698 -0.078
NO Nitric oxide 1.620 1.698 -0.078
N Nitrogen atom 1.025 1.100 -0.075
CH3OH Methyl alcohol 3.135 3.210 -0.075
CH3OH Methyl alcohol 3.135 3.210 -0.075
C5H12O Propane, 1-ethoxy- 10.608 10.680 -0.072
HCOOH Formic acid 3.248 3.319 -0.071
C6H5OCH3 Anisole 13.028 13.100 -0.071
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.081 8.150 -0.069
CH3CHCl2 Ethane, 1,1-dichloro- 8.092 8.161 -0.068
C5H11N Piperidine 10.253 10.320 -0.067
HF Hydrogen fluoride 0.739 0.800 -0.061
HF Hydrogen fluoride 0.739 0.800 -0.061
CO2 Carbon dioxide 2.447 2.507 -0.060
CO2 Carbon dioxide 2.447 2.507 -0.060
F2 Fluorine diatomic 1.103 1.160 -0.057
F2 Fluorine diatomic 1.103 1.160 -0.057
CO Carbon monoxide 1.896 1.953 -0.057
CO Carbon monoxide 1.896 1.953 -0.057
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.993 8.049 -0.056
C3H8O2 Methane, dimethoxy- 7.649 7.700 -0.051
C5H11N Piperidine 10.271 10.320 -0.049
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.833 9.879 -0.047
NH3 Ammonia 2.059 2.103 -0.044
NH3 Ammonia 2.059 2.103 -0.044
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.961 8.000 -0.039
C6H5F Fluorobenzene 10.162 10.200 -0.038
CH3F Methyl fluoride 2.503 2.540 -0.037
CH3F Methyl fluoride 2.503 2.540 -0.037
C Carbon atom 1.723 1.760 -0.037
CH3OCHO methyl formate 5.016 5.050 -0.034
GeF4 Germanium tetrafluoride 4.021 4.050 -0.029
C3H7NO dimethylformamide 7.781 7.809 -0.028
C3H7NO dimethylformamide 7.781 7.809 -0.028
CHONH2 formamide 4.054 4.080 -0.026
CHONH2 formamide 4.054 4.080 -0.025
CHONH2 formamide 4.054 4.080 -0.025
H2+ Hydrogen cation 0.445 0.469 -0.024
CH3CF3 Ethane, 1,1,1-trifluoro- 4.380 4.400 -0.020
CFCl3 Trichloromonofluoromethane 8.232 8.249 -0.017
C6H5CHO benzaldehyde 12.784 12.800 -0.017
C4H10O 2-Butanol, (.+/-.)- 8.553 8.570 -0.016
CH3COCH3 Acetone 6.255 6.270 -0.015
C5H10O 2-Pentanone 9.917 9.930 -0.013
CF2Cl2 difluorodichloromethane 6.364 6.370 -0.007
CH2CHCHO Acrolein 6.374 6.379 -0.006
C3H7ONO Propyl nitrite 8.498 8.500 -0.002
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.880 7.880 -0.000
HCOOC2H5 Ethyl formate 6.882 6.880 0.002
C4H8O2 1,4-Dioxane 8.435 8.430 0.005
Si2H6 disilane 9.415 9.410 0.006
CH3SOCH3 Dimethyl sulfoxide 7.977 7.969 0.007
N2 Nitrogen diatomic 1.724 1.710 0.014
N2 Nitrogen diatomic 1.724 1.710 0.014
N2 Nitrogen diatomic 1.724 1.710 0.014
C6H12 hex-1-ene 11.664 11.650 0.014
HD Deuterium hydride 0.806 0.791 0.015
CH3COOCH3 methyl acetate 6.826 6.811 0.016
H Hydrogen atom 0.686 0.667 0.019
H Hydrogen atom 0.686 0.667 0.019
C6H14 Hexane 11.650 11.630 0.020
H2 Hydrogen diatomic 0.809 0.787 0.022
H2 Hydrogen diatomic 0.809 0.787 0.022
D2 Deuterium diatomic 0.806 0.783 0.023
CHOCHCHCH3 2-Butenal 8.526 8.500 0.026
SiH4 Silane 4.804 4.777 0.027
SiH4 Silane 4.804 4.777 0.027
CH2CHCH3 Propene 6.018 5.990 0.028
CHCl3 Chloroform 8.159 8.129 0.030
CHF2Cl difluorochloromethane 4.470 4.440 0.031
C4H10O 1-Butanol 8.602 8.570 0.033
CH3CCCH3 2-Butyne 7.519 7.480 0.039
C2H6 Ethane 4.270 4.226 0.044
C4H10O Ethoxy ethane 8.774 8.730 0.044
SiCl4 Silane, tetrachloro- 11.327 11.269 0.057
C2H6 Ethane 4.285 4.226 0.059
CH4 Methane 2.509 2.448 0.061
CH4 Methane 2.509 2.448 0.061
C4H5N Pyrrole 8.007 7.940 0.067
CH3NH2 methyl amine 3.825 3.754 0.071
CH3NH2 methyl amine 3.825 3.754 0.071
SiF4 Silicon tetrafluoride 3.393 3.319 0.073
C6H5OH phenol 10.987 10.909 0.078
CH2CCl2 Ethene, 1,1-dichloro- 7.909 7.830 0.079
C4H8O2 Ethyl acetate 8.700 8.620 0.080
SF6 Sulfur Hexafluoride 4.572 4.490 0.082
CCl4 Carbon tetrachloride 10.085 10.002 0.083
CH3CN Acetonitrile 4.362 4.280 0.083
FCN Cyanogen fluoride 2.640 2.550 0.090
CH3CHCHCH3 2-Butene, (E)- 7.972 7.880 0.091
C3H8O3 1,2,3-Propanetriol 7.955 7.860 0.095
CH2CHCH2CH3 1-Butene 7.943 7.830 0.113
CH3CHOHCH3 Isopropyl alcohol 6.790 6.670 0.120
CH3CONH2 Acetamide 5.801 5.670 0.132
C3H6O3 1,3,5-Trioxane 7.160 7.020 0.140
B Boron atom 3.170 3.030 0.140
C7H16 heptane 13.523 13.371 0.153
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.176 8.000 0.175
C5H9N Propanenitrile, 2,2-dimethyl- 9.768 9.591 0.178
C3H8 Propane 6.105 5.921 0.184
C6H10 1-Hexyne 11.090 10.900 0.190
C6H4O2 parabenzoquinone 11.431 11.229 0.201
C6H6 Benzene 10.174 9.959 0.215
C4H5N (E)-2-Butenenitrile 8.415 8.201 0.215
CH3CHO Acetaldehyde 4.495 4.278 0.217
CHClCCl2 Trichloroethylene 9.969 9.751 0.219
PH3 Phosphine 4.498 4.237 0.262
PH3 Phosphine 4.498 4.237 0.262
C8H18 Octane 15.506 15.239 0.267
PF5 Phosphorus pentafluoride 3.919 3.650 0.270
CH3NHCH3 Dimethylamine 5.718 5.447 0.271
C10H8 naphthalene 17.739 17.400 0.339
C6H5CHCH2 Styrene 14.749 14.409 0.339
CH2CCH2 allene 6.036 5.690 0.346
C6H5NH2 aniline 11.952 11.581 0.372
C4H4S Thiophene 9.384 9.010 0.374
C6H5CH3 toluene 12.254 11.861 0.394
CO Carbon monoxide 2.380 1.953 0.427
C6H5Cl chlorobenzene 12.300 11.861 0.439
C4H2 Diacetylene 7.300 6.811 0.490
C4H2 Diacetylene 7.300 6.811 0.490
C3H2N2 Malononitrile 6.313 5.790 0.524
Be Beryllium atom 6.137 5.600 0.537
Be Beryllium atom 6.137 5.600 0.537
C6H5NO2 Nitrobenzene 12.809 12.259 0.550
N(CH3)3 Trimethylamine 7.676 7.076 0.601
C2H5SC2H5 Diethyl sulfide 11.150 10.549 0.601
C5H8 Spiropentane 8.676 8.049 0.626
C3H5Cl 1-Propene, 3-chloro- 8.034 7.400 0.633
C6H4Cl2 1,3-dichlorobenzene 14.523 13.729 0.794
C5H12 Butane, 2-methyl- 9.698 8.770 0.929
C10H8 Azulene 19.320 15.520 3.800
MgO magnesium oxide 8.177 1.750 6.427