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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 B3LYP/aug-cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.484    
NaLi lithium sodium 31.795 39.999 -8.204
CH3CHClCH2CH3 Butane, 2-chloro- 10.023 12.499 -2.476
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.118 11.301 -1.183
C5H12O 1-Pentanol 10.666 11.581 -0.914
CH2CHCHCH2 1,3-Butadiene 8.074 8.881 -0.807
CS2 Carbon disulfide 8.122 8.749 -0.627
CSe2 Carbon diselenide 10.673 11.269 -0.597
BCl3 Borane, trichloro- 8.173 8.700 -0.527
PF3 Phosphorus trifluoride 3.963 4.414 -0.451
BrCN Cyanogen bromide 5.427 5.824 -0.397
O3 Ozone 2.684 3.079 -0.395
C5H12 Propane, 2,2-dimethyl- 9.890 10.240 -0.350
CH2Cl2 Methylene chloride 6.354 6.659 -0.305
HBr hydrogen bromide 3.328 3.616 -0.288
CH3CH2Cl Ethyl chloride 6.304 6.590 -0.286
H2Se Hydrogen selenide 4.499 4.770 -0.271
CH2CHCHCH2 1,3-Butadiene 8.614 8.881 -0.267
CH3Br methyl bromide 5.357 5.610 -0.253
C2H4S Thiirane 6.684 6.910 -0.226
Cl2 Chlorine diatomic 4.401 4.610 -0.209
Cl2 Chlorine diatomic 4.402 4.610 -0.208
NO2 Nitrogen dioxide 2.714 2.910 -0.197
NO2 Nitrogen dioxide 2.714 2.910 -0.197
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.307 6.499 -0.193
Cl Chlorine atom 1.990 2.180 -0.190
CHBr3 bromoform 11.661 11.840 -0.179
Ar Argon atom 1.486 1.664 -0.178
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.329 6.499 -0.170
PCl3 Phosphorus trichloride 10.481 10.634 -0.152
N2O Nitrous oxide 2.853 2.998 -0.145
N2O Nitrous oxide 2.853 2.998 -0.145
PBr3 Phosphorus tribromide 14.239 14.380 -0.140
CCl2O Phosgene 6.659 6.790 -0.131
C3H6 Cyclopropane 5.512 5.640 -0.128
O2 Oxygen diatomic 1.437 1.562 -0.125
O Oxygen atom 0.678 0.802 -0.124
CHFCl2 fluorodichloromethane 6.489 6.611 -0.122
CH2CO Ketene 4.281 4.400 -0.119
H2CO Formaldehyde 2.651 2.770 -0.118
H2CO Formaldehyde 2.651 2.770 -0.118
C2H4O Ethylene oxide 4.313 4.431 -0.118
CH2F2 Methane, difluoro- 2.647 2.761 -0.114
F Fluorine atom 0.447 0.557 -0.110
F Fluorine atom 0.447 0.557 -0.110
CH3CH(NH2)CH3 2-Propanamine 7.672 7.769 -0.098
OCS Carbonyl sulfide 4.992 5.090 -0.098
H2O Water 1.404 1.501 -0.097
CH3SCH3 Dimethyl sulfide 7.461 7.550 -0.089
AsCl3 Arsenous trichloride 11.282 11.370 -0.088
C5H8O Cyclopentanone 9.164 9.250 -0.086
C6H10O cyclohexanone 10.976 11.061 -0.084
HCl Hydrogen chloride 2.435 2.515 -0.079
HCl Hydrogen chloride 2.435 2.515 -0.079
O2 Oxygen diatomic 1.484 1.562 -0.078
O2 Oxygen diatomic 1.484 1.562 -0.078
CH3CH2NH2 Ethylamine 5.792 5.870 -0.077
Ne Neon atom 0.304 0.381 -0.077
Ne Neon atom 0.304 0.381 -0.077
HCN Hydrogen cyanide 2.521 2.593 -0.072
HCN Hydrogen cyanide 2.521 2.593 -0.072
H2S Hydrogen sulfide 3.559 3.631 -0.071
H2S Hydrogen sulfide 3.559 3.631 -0.071
CH3Cl Methyl chloride 4.346 4.416 -0.069
NF3 Nitrogen trifluoride 2.748 2.810 -0.062
N Nitrogen atom 1.046 1.100 -0.054
Br2 Bromine diatomic 6.379 6.431 -0.052
NO Nitric oxide 1.652 1.698 -0.047
NO Nitric oxide 1.652 1.698 -0.047
C2N2 Cyanogen 4.968 5.015 -0.046
C2N2 Cyanogen 4.968 5.015 -0.046
NH2CH2CH2CH3 1-Propanamine 7.655 7.700 -0.045
CHF3 Methane, trifluoro- 2.759 2.801 -0.042
CH3CCH propyne 5.511 5.550 -0.039
BF3 Borane, trifluoro- 2.382 2.420 -0.038
HF Hydrogen fluoride 0.765 0.800 -0.035
HF Hydrogen fluoride 0.765 0.800 -0.035
CH3CH2OH Ethanol 5.078 5.112 -0.034
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.367 8.401 -0.033
CH2FCl fluorochloromethane 4.481 4.509 -0.028
CH3CH2CH2CH3 Butane 7.992 8.020 -0.028
C2H2 Acetylene 3.460 3.487 -0.027
F2 Fluorine diatomic 1.134 1.160 -0.027
F2 Fluorine diatomic 1.134 1.160 -0.027
CH3CH2COOH Propanoic Acid 6.934 6.960 -0.026
CO Carbon monoxide 1.928 1.953 -0.025
CO Carbon monoxide 1.928 1.953 -0.025
H2+ Hydrogen cation 0.448 0.469 -0.021
H2+ Hydrogen cation 0.448 0.469 -0.021
CH3COCH2CH3 2-Butanone 8.173 8.190 -0.017
CH3OCH3 Dimethyl ether 5.144 5.160 -0.016
C6H12 hex-1-ene 11.637 11.650 -0.013
C2H6O2S Dimethyl sulfone 8.389 8.401 -0.011
CO2 Carbon dioxide 2.498 2.507 -0.009
CO2 Carbon dioxide 2.498 2.507 -0.009
CH3COOH Acetic acid 5.142 5.149 -0.008
C2H4 Ethylene 4.181 4.188 -0.007
C2H4 Ethylene 4.181 4.188 -0.007
C Carbon atom 1.755 1.760 -0.005
CF3Cl Methane, chlorotrifluoro- 4.645 4.650 -0.005
C4H8O Furan, tetrahydro- 7.877 7.880 -0.004
CH3OH Methyl alcohol 3.209 3.210 -0.001
CH3OH Methyl alcohol 3.209 3.210 -0.001
CF3Br Bromotrifluoromethane 5.650 5.650 -0.000
SO2 Sulfur dioxide 3.883 3.882 0.001
C4H10O Methyl propyl ether 8.866 8.860 0.006
CF4 Carbon tetrafluoride 2.832 2.824 0.007
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.039 8.030 0.009
CH3CH2CHO Propanal 6.363 6.350 0.013
NH3 Ammonia 2.117 2.103 0.014
NH3 Ammonia 2.117 2.103 0.014
N2H4 Hydrazine 3.475 3.460 0.015
CH3F Methyl fluoride 2.556 2.540 0.016
CH3F Methyl fluoride 2.556 2.540 0.016
C2H6O2 1,2-Ethanediol 5.730 5.710 0.020
C5H10O 3-Pentanone 9.952 9.930 0.022
H Hydrogen atom 0.693 0.667 0.026
H Hydrogen atom 0.693 0.667 0.026
HCOOH Formic acid 3.346 3.319 0.026
H2 Hydrogen diatomic 0.814 0.787 0.027
CH3NO2 Methane, nitro- 4.826 4.800 0.027
H2 Hydrogen diatomic 0.814 0.787 0.027
D2 Deuterium diatomic 0.814 0.783 0.031
CH3CH2SH ethanethiol 7.417 7.380 0.037
C2H8N2 Ethylenediamine 7.239 7.200 0.039
C5H10 2-Pentene, (E)- 9.883 9.839 0.043
CHOCH2CH2CH3 Butanal 8.224 8.180 0.044
N2 Nitrogen diatomic 1.754 1.710 0.044
N2 Nitrogen diatomic 1.754 1.710 0.044
N2 Nitrogen diatomic 1.754 1.710 0.044
C5H11Cl Pentane, 1-chloro- 12.052 12.000 0.052
SiH4 Silane 4.831 4.777 0.054
SiH4 Silane 4.831 4.777 0.054
CH3CH2CH2CH3 Butane 8.076 8.020 0.056
CH3CH(CH3)CH3 Isobutane 8.068 8.009 0.059
CH3CH(CH3)CH3 Isobutane 8.068 8.009 0.059
CH2ClCHCl2 1,1,2-trichloroethane 10.329 10.260 0.068
C5H12 Pentane 9.953 9.879 0.074
C5H11N Piperidine 10.400 10.320 0.080
CH3CH2SH ethanethiol 7.461 7.380 0.082
C3H7NO dimethylformamide 7.892 7.809 0.083
C3H7NO dimethylformamide 7.892 7.809 0.083
C4H4O Furan 7.313 7.230 0.084
C5H5N Pyridine 9.579 9.493 0.086
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.135 8.049 0.086
GeF4 Germanium tetrafluoride 4.140 4.050 0.090
CH3CF3 Ethane, 1,1,1-trifluoro- 4.492 4.400 0.093
CHONH2 formamide 4.173 4.080 0.093
CHONH2 formamide 4.175 4.080 0.095
Si2H6 disilane 9.506 9.410 0.096
CH2ClCH2OH 2-Chloroethanol 6.978 6.880 0.097
CH4 Methane 2.547 2.448 0.099
CH4 Methane 2.547 2.448 0.099
C4H6O2 2,3-Butanedione 8.316 8.201 0.115
C2H6 Ethane 4.344 4.226 0.117
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.273 8.150 0.123
CH3COCH3 Acetone 6.394 6.270 0.125
C2H6 Ethane 4.358 4.226 0.131
C5H10O 2-Pentanone 10.074 9.930 0.144
CH3CHCl2 Ethane, 1,1-dichloro- 8.306 8.161 0.145
FCN Cyanogen fluoride 2.695 2.550 0.145
CH2CHCHO Acrolein 6.527 6.379 0.148
CH2CHCH3 Propene 6.139 5.990 0.149
C5H12O Propane, 1-ethoxy- 10.830 10.680 0.150
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.032 7.880 0.151
CH3CN Acetonitrile 4.436 4.280 0.157
CHF2Cl difluorochloromethane 4.597 4.440 0.158
CH3NH2 methyl amine 3.912 3.754 0.159
CH3NH2 methyl amine 3.912 3.754 0.159
CH3CCl3 Ethane, 1,1,1-trichloro- 10.278 10.120 0.159
C4H10O 2-Butanol, (.+/-.)- 8.733 8.570 0.164
HCOOC2H5 Ethyl formate 7.048 6.880 0.168
CH3CCCH3 2-Butyne 7.651 7.480 0.171
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.174 8.000 0.174
B Boron atom 3.205 3.030 0.175
CH3COOCH3 methyl acetate 6.990 6.811 0.179
CF2Cl2 difluorodichloromethane 6.550 6.370 0.179
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.059 9.879 0.179
SeF6 Selenium hexafluoride 5.502 5.320 0.182
SiF4 Silicon tetrafluoride 3.506 3.319 0.186
C6H5F Fluorobenzene 10.392 10.200 0.192
GeCl4 Germanium Tetrachloride 12.688 12.490 0.198
C4H10O 1-Butanol 8.778 8.570 0.208
C4H8O2 1,4-Dioxane 8.643 8.430 0.212
CHOCHCHCH3 2-Butenal 8.716 8.500 0.216
C6H14 Hexane 11.850 11.630 0.221
CFCl3 Trichloromonofluoromethane 8.473 8.249 0.223
C4H10O Ethoxy ethane 8.963 8.730 0.233
CH2CHCH2CH3 1-Butene 8.064 7.830 0.234
C3H7OH 1-Propanol 6.905 6.670 0.235
C6H5OCH3 Anisole 13.337 13.100 0.237
C6H12 hex-1-ene 11.888 11.650 0.238
C4H4O2 2-Oxetanone, 4-methylene- 8.239 8.000 0.238
CH3CHCHCH3 2-Butene, (E)- 8.127 7.880 0.247
C3H7ONO Propyl nitrite 8.753 8.500 0.253
CH2CCl2 Ethene, 1,1-dichloro- 8.093 7.830 0.262
CHCl3 Chloroform 8.392 8.129 0.263
CH3OCHO methyl formate 5.314 5.050 0.264
CH3CHOHCH3 Isopropyl alcohol 6.935 6.670 0.265
C4H5N Pyrrole 8.211 7.940 0.271
C6H5OH phenol 11.181 10.909 0.271
C6H5CHO benzaldehyde 13.074 12.800 0.274
C4H8O2 Ethyl acetate 8.899 8.620 0.279
CH3CONH2 Acetamide 5.952 5.670 0.282
CH3SOCH3 Dimethyl sulfoxide 8.253 7.969 0.284
C3H8 Propane 6.211 5.921 0.290
C3H8O3 1,2,3-Propanetriol 8.161 7.860 0.301
CH2CHCH2CH2CH3 1-pentene 9.970 9.650 0.320
SF6 Sulfur Hexafluoride 4.812 4.490 0.322
CH3CHO Acetaldehyde 4.604 4.278 0.326
C3H6O3 1,3,5-Trioxane 7.357 7.020 0.338
PH3 Phosphine 4.578 4.237 0.341
PH3 Phosphine 4.578 4.237 0.341
C5H9N Propanenitrile, 2,2-dimethyl- 9.936 9.591 0.346
SiCl4 Silane, tetrachloro- 11.629 11.269 0.359
C4H5N (E)-2-Butenenitrile 8.582 8.201 0.382
C7H16 heptane 13.761 13.371 0.390
CCl4 Carbon tetrachloride 10.392 10.002 0.390
C6H10 1-Hexyne 11.294 10.900 0.393
CH3NHCH3 Dimethylamine 5.847 5.447 0.400
C6H4O2 parabenzoquinone 11.634 11.229 0.404
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.414 8.000 0.413
PF5 Phosphorus pentafluoride 4.066 3.650 0.416
C8H18 Octane 15.681 15.239 0.442
C6H6 Benzene 10.404 9.959 0.444
CHClCCl2 Trichloroethylene 10.204 9.751 0.454
CH2CCH2 allene 6.168 5.690 0.478
CO Carbon monoxide 2.472 1.953 0.519
C4H4S Thiophene 9.615 9.010 0.605
C3H2N2 Malononitrile 6.421 5.790 0.631
C4H2 Diacetylene 7.451 6.811 0.640
C4H2 Diacetylene 7.451 6.811 0.640
C4H2 Diacetylene 7.451 6.811 0.640
C6H5NH2 aniline 12.234 11.581 0.654
C10H8 naphthalene 18.079 17.400 0.680
C6H5CHCH2 Styrene 15.121 14.409 0.712
C6H5Cl chlorobenzene 12.581 11.861 0.720
N(CH3)3 Trimethylamine 7.859 7.076 0.784
C5H8 Spiropentane 8.856 8.049 0.807
C2H5SC2H5 Diethyl sulfide 11.407 10.549 0.858
C3H5Cl 1-Propene, 3-chloro- 8.261 7.400 0.860
C6H5CN phenyl cyanide 13.047 11.981 1.066
C5H12 Butane, 2-methyl- 9.866 8.770 1.096
C6H4Cl2 1,3-dichlorobenzene 14.863 13.729 1.134
C10H8 Azulene 19.764 15.520 4.244