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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 B3LYPultrafine/aug-cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.581    
NaLi lithium sodium 31.836 39.999 -8.164
CH3CHClCH2CH3 Butane, 2-chloro- 9.975 12.499 -2.525
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.102 11.301 -1.199
C5H12O 1-Pentanol 10.563 11.581 -1.018
CH2CHCHCH2 1,3-Butadiene 7.959 8.881 -0.922
TiCl4 Titanium tetrachloride 14.406 15.001 -0.595
CS2 Carbon disulfide 8.265 8.749 -0.484
C5H12 Propane, 2,2-dimethyl- 9.765 10.240 -0.475
PF3 Phosphorus trifluoride 3.944 4.414 -0.470
CH2CHCHCH2 1,3-Butadiene 8.499 8.881 -0.381
CSe2 Carbon diselenide 10.899 11.269 -0.370
BCl3 Borane, trichloro- 8.357 8.700 -0.343
O3 Ozone 2.766 3.079 -0.314
C5H10 Cyclopentane 8.895 9.170 -0.275
C2H6O2S Dimethyl sulfone 8.128 8.401 -0.272
BrCN Cyanogen bromide 5.565 5.824 -0.259
CH3CH2Cl Ethyl chloride 6.344 6.590 -0.246
C6H10O cyclohexanone 10.859 11.061 -0.202
C3H6 Cyclopropane 5.446 5.640 -0.194
C2H4S Thiirane 6.723 6.910 -0.187
C5H8O Cyclopentanone 9.070 9.250 -0.180
CH3CH(NH2)CH3 2-Propanamine 7.596 7.769 -0.174
C3H8O2 Methane, dimethoxy- 7.547 7.700 -0.153
C2H4O Ethylene oxide 4.288 4.431 -0.143
NO2 Nitrogen dioxide 2.770 2.910 -0.140
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.363 6.499 -0.137
CH2Cl2 Methylene chloride 6.524 6.659 -0.136
N2O Nitrous oxide 2.878 2.998 -0.119
NH2CH2CH2CH3 1-Propanamine 7.584 7.700 -0.116
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.385 6.499 -0.115
CH2CO Ketene 4.288 4.400 -0.111
CH3COCH2CH3 2-Butanone 8.087 8.190 -0.103
C4H8O Furan, tetrahydro- 7.782 7.880 -0.098
H2CO Formaldehyde 2.676 2.770 -0.093
C4H10O Methyl propyl ether 8.771 8.860 -0.089
CH3SCH3 Dimethyl sulfide 7.463 7.550 -0.087
C5H10 2-Pentene, (E)- 9.753 9.839 -0.086
C5H10O 3-Pentanone 9.845 9.930 -0.085
CH2F2 Methane, difluoro- 2.676 2.761 -0.084
CH3CH2NH2 Ethylamine 5.790 5.870 -0.080
CH3CH2COOH Propanoic Acid 6.891 6.960 -0.069
CH3CH2OH Ethanol 5.045 5.112 -0.067
CH3CCH propyne 5.484 5.550 -0.066
CH3OCH3 Dimethyl ether 5.102 5.160 -0.058
HCN Hydrogen cyanide 2.536 2.593 -0.057
H2Se Hydrogen selenide 4.713 4.770 -0.057
C2N2 Cyanogen 4.959 5.015 -0.056
CH3Br methyl bromide 5.554 5.610 -0.056
H2O Water 1.453 1.501 -0.048
SO2 Sulfur dioxide 3.836 3.882 -0.047
CH3CH(CH3)CH3 Isobutane 7.963 8.009 -0.047
C5H12 Pentane 9.833 9.879 -0.046
CH3CH2CH2CH3 Butane 7.977 8.020 -0.043
CH3CH2CHO Propanal 6.311 6.350 -0.039
O2 Oxygen diatomic 1.523 1.562 -0.039
C2H4 Ethylene 4.151 4.188 -0.036
Si2H6 disilane 9.374 9.410 -0.036
PCl3 Phosphorus trichloride 10.599 10.634 -0.035
CHOCH2CH2CH3 Butanal 8.148 8.180 -0.032
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
C5H5N Pyridine 9.472 9.493 -0.021
BF3 Borane, trifluoro- 2.406 2.420 -0.014
SiH4 Silane 4.767 4.777 -0.010
SiH4 Silane 4.767 4.777 -0.010
Ne Neon atom 0.373 0.381 -0.008
O2 Oxygen diatomic 1.558 1.562 -0.004
CH3OH Methyl alcohol 3.206 3.210 -0.003
C2H2 Acetylene 3.485 3.487 -0.002
C2H8N2 Ethylenediamine 7.199 7.200 -0.002
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.050 8.049 0.001
OCS Carbonyl sulfide 5.091 5.090 0.001
Cl2 Chlorine diatomic 4.612 4.610 0.002
CO Carbon monoxide 1.955 1.953 0.002
HBr hydrogen bromide 3.620 3.616 0.004
CHF3 Methane, trifluoro- 2.806 2.801 0.005
NF3 Nitrogen trifluoride 2.816 2.810 0.007
C2H6O2 1,2-Ethanediol 5.717 5.710 0.007
C5H11Cl Pentane, 1-chloro- 12.012 12.000 0.012
C3H7NO dimethylformamide 7.822 7.809 0.012
C5H10O 2-Pentanone 9.943 9.930 0.013
NO Nitric oxide 1.713 1.698 0.015
C4H4O Furan 7.253 7.230 0.023
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
HF Hydrogen fluoride 0.829 0.800 0.028
C5H12O Propane, 1-ethoxy- 10.708 10.680 0.028
CH3Cl Methyl chloride 4.445 4.416 0.029
HD Deuterium hydride 0.822 0.791 0.031
N2H4 Hydrazine 3.493 3.460 0.033
CH2CHCH2CH2CH3 1-pentene 9.683 9.650 0.033
CH3NO2 Methane, nitro- 4.833 4.800 0.033
H2 Hydrogen diatomic 0.822 0.787 0.034
CO2 Carbon dioxide 2.545 2.507 0.038
D2 Deuterium diatomic 0.822 0.783 0.039
CHFCl2 fluorodichloromethane 6.654 6.611 0.044
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.925 7.880 0.045
C5H11N Piperidine 10.366 10.320 0.046
C4H6O2 2,3-Butanedione 8.250 8.201 0.049
C4H6O2 2,3-Butanedione 8.250 8.201 0.050
CH3CH2SH ethanethiol 7.431 7.380 0.051
HCOOH Formic acid 3.371 3.319 0.052
N2 Nitrogen diatomic 1.765 1.710 0.054
N2 Nitrogen diatomic 1.765 1.710 0.054
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
C2H6 Ethane 4.289 4.226 0.062
C4H10O 2-Butanol, (.+/-.)- 8.637 8.570 0.067
CH3COCH3 Acetone 6.338 6.270 0.068
CF4 Carbon tetrafluoride 2.894 2.824 0.070
CH2CHCH3 Propene 6.060 5.990 0.071
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.474 8.401 0.073
GeF4 Germanium tetrafluoride 4.124 4.050 0.074
AsCl3 Arsenous trichloride 11.445 11.370 0.074
CH3OCHO methyl formate 5.124 5.050 0.074
CH4 Methane 2.523 2.448 0.075
CH2FCl fluorochloromethane 4.587 4.509 0.078
H2S Hydrogen sulfide 3.709 3.631 0.078
C6H5OCH3 Anisole 13.178 13.100 0.079
C6H14 Hexane 11.710 11.630 0.080
CH3CCCH3 2-Butyne 7.561 7.480 0.080
C2H6 Ethane 4.307 4.226 0.080
CH3CH2SH ethanethiol 7.461 7.380 0.082
C6H12 hex-1-ene 11.733 11.650 0.083
C6H5CHO benzaldehyde 12.884 12.800 0.084
HCl Hydrogen chloride 2.600 2.515 0.086
C6H5F Fluorobenzene 10.288 10.200 0.088
CH3CF3 Ethane, 1,1,1-trifluoro- 4.495 4.400 0.095
CH2CHCHO Acrolein 6.475 6.379 0.096
CHONH2 formamide 4.192 4.080 0.113
CHONH2 formamide 4.193 4.080 0.113
CF3Cl Methane, chlorotrifluoro- 4.765 4.650 0.115
HCOOC2H5 Ethyl formate 6.996 6.880 0.116
SiF4 Silicon tetrafluoride 3.437 3.319 0.117
CH3COOCH3 methyl acetate 6.929 6.811 0.118
C4H8O2 1,4-Dioxane 8.549 8.430 0.119
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.004 9.879 0.125
CH2CHCH2CH3 1-Butene 7.956 7.830 0.126
C4H10O 1-Butanol 8.696 8.570 0.126
CHOCHCHCH3 2-Butenal 8.631 8.500 0.131
CH3CHCHCH3 2-Butene, (E)- 8.012 7.880 0.131
CH3CN Acetonitrile 4.415 4.280 0.136
C4H10O Ethoxy ethane 8.866 8.730 0.136
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.177 8.030 0.146
CH2ClCH2OH 2-Chloroethanol 7.029 6.880 0.149
CH3NH2 methyl amine 3.905 3.754 0.151
CH3SOCH3 Dimethyl sulfoxide 8.126 7.969 0.157
C4H4O2 2-Oxetanone, 4-methylene- 8.161 8.000 0.160
CCl3CHO trichloroacetaldehyde 10.672 10.500 0.172
C3H7OH 1-Propanol 6.847 6.670 0.177
PBr3 Phosphorus tribromide 14.558 14.380 0.178
FCN Cyanogen fluoride 2.736 2.550 0.186
C4H8O2 Ethyl acetate 8.808 8.620 0.188
CH2CHCH2CH2CH3 1-pentene 9.840 9.650 0.190
CF3Br Bromotrifluoromethane 5.841 5.650 0.191
C4H5N Pyrrole 8.136 7.940 0.196
CH3CHOHCH3 Isopropyl alcohol 6.867 6.670 0.197
SF6 Sulfur Hexafluoride 4.689 4.490 0.199
C3H7ONO Propyl nitrite 8.704 8.500 0.204
CH2ClCHCl2 1,1,2-trichloroethane 10.471 10.260 0.210
C3H8 Propane 6.134 5.921 0.213
CHBr3 bromoform 12.058 11.840 0.218
C6H5OH phenol 11.128 10.909 0.219
C7H16 heptane 13.597 13.371 0.227
C5H9N Propanenitrile, 2,2-dimethyl- 9.825 9.591 0.234
CH3CHCl2 Ethane, 1,1-dichloro- 8.400 8.161 0.240
C8H18 Octane 15.496 15.239 0.257
CH3CONH2 Acetamide 5.928 5.670 0.258
C3H8O3 1,2,3-Propanetriol 8.125 7.860 0.265
C6H10 1-Hexyne 11.169 10.900 0.269
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.419 8.150 0.269
CHF2Cl difluorochloromethane 4.713 4.440 0.274
C3H6O3 1,3,5-Trioxane 7.299 7.020 0.280
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.282 8.000 0.282
CH3CCl3 Ethane, 1,1,1-trichloro- 10.405 10.120 0.286
C4H5N (E)-2-Butenenitrile 8.492 8.201 0.291
C6H4O2 parabenzoquinone 11.529 11.229 0.300
CH3CHO Acetaldehyde 4.579 4.278 0.301
GeCl4 Germanium Tetrachloride 12.803 12.490 0.313
C6H6 Benzene 10.275 9.959 0.315
C3H7ONO Propyl nitrite 8.832 8.500 0.332
PF5 Phosphorus pentafluoride 3.983 3.650 0.333
Br2 Bromine diatomic 6.770 6.431 0.339
C3H7OC3H7 di-n-propyl ether 12.562 12.219 0.343
CF2Cl2 difluorodichloromethane 6.714 6.370 0.344
CH3NHCH3 Dimethylamine 5.799 5.447 0.352
CH2CCl2 Ethene, 1,1-dichloro- 8.210 7.830 0.380
PH3 Phosphine 4.619 4.237 0.382
SiCl4 Silane, tetrachloro- 11.687 11.269 0.418
CH2CCH2 allene 6.111 5.690 0.421
CFCl3 Trichloromonofluoromethane 8.674 8.249 0.425
C6H5CH3 toluene 12.296 11.861 0.435
C10H8 naphthalene 17.843 17.400 0.443
C6H5CHCH2 Styrene 14.916 14.409 0.506
C6H5NH2 aniline 12.112 11.581 0.531
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.533 8.000 0.533
C4H4S Thiophene 9.560 9.010 0.551
C3H2N2 Malononitrile 6.389 5.790 0.599
CCl4 Carbon tetrachloride 10.602 10.002 0.600
C4H2 Diacetylene 7.421 6.811 0.610
CHClCCl2 Trichloroethylene 10.400 9.751 0.650
C6H5Cl chlorobenzene 12.530 11.861 0.669
C5H8 Spiropentane 8.730 8.049 0.681
N(CH3)3 Trimethylamine 7.769 7.076 0.693
C6H5NO2 Nitrobenzene 13.028 12.259 0.768
C2H5SC2H5 Diethyl sulfide 11.344 10.549 0.795
C3H5Cl 1-Propene, 3-chloro- 8.261 7.400 0.860
C6H5CN phenyl cyanide 12.891 11.981 0.910
C5H12 Butane, 2-methyl- 9.740 8.770 0.971
C6H4Cl2 1,3-dichlorobenzene 14.874 13.729 1.145
C12H10 biphenyl 21.492 19.640 1.851
C10H8 Azulene 19.497 15.520 3.977
MgO magnesium oxide 7.920 1.750 6.170