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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 PBEPBE/6-31G(2df,p)

species name calculated experimental difference
HCCCl Chloroacetylene 4.348    
NaLi lithium sodium 32.300 39.999 -7.700
CH3CHClCH2CH3 Butane, 2-chloro- 8.588 12.499 -3.912
C16H10 Pyrene 26.955 29.720 -2.765
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.672 11.301 -2.629
CH2CHCHCH2 1,3-Butadiene 6.600 8.881 -2.281
C5H12O 1-Pentanol 9.310 11.581 -2.270
(CH3)3CC(CH3)3 tetramethylbutane 13.345 15.610 -2.265
TiCl4 Titanium tetrachloride 12.743 15.001 -2.257
CS2 Carbon disulfide 6.851 8.749 -1.897
CSe2 Carbon diselenide 9.411 11.269 -1.858
CH2CHCHCH2 1,3-Butadiene 7.052 8.881 -1.829
C9H20 Nonane 15.633 17.370 -1.737
PCl3 Phosphorus trichloride 8.912 10.634 -1.722
C6H15N triethylamine 11.661 13.380 -1.718
C10H8 naphthalene 15.690 17.400 -1.710
BCl3 Borane, trichloro- 7.000 8.700 -1.700
C5H12 Propane, 2,2-dimethyl- 8.546 10.240 -1.693
C6H5OCH3 Anisole 11.503 13.100 -1.596
AsCl3 Arsenous trichloride 9.783 11.370 -1.588
C5H11Cl Pentane, 1-chloro- 10.434 12.000 -1.566
CH2ClCHCl2 1,1,2-trichloroethane 8.748 10.260 -1.512
PBr3 Phosphorus tribromide 12.886 14.380 -1.494
C6H5CHO benzaldehyde 11.326 12.800 -1.475
CH2Cl2 Methylene chloride 5.188 6.659 -1.471
C6H5CHCH2 Styrene 12.972 14.409 -1.438
C5H5N Pyridine 8.058 9.493 -1.436
C6H12 hex-1-ene 10.246 11.650 -1.404
C2H6O2S Dimethyl sulfone 7.007 8.401 -1.394
CH3SCH3 Dimethyl sulfide 6.157 7.550 -1.393
C4H5N Pyrrole 6.548 7.940 -1.392
C2H4S Thiirane 5.520 6.910 -1.389
CH3CCl3 Ethane, 1,1,1-trichloro- 8.731 10.120 -1.388
CH3CH2Cl Ethyl chloride 5.209 6.590 -1.380
C6H5OH phenol 9.529 10.909 -1.380
C8H18 Octane 13.875 15.239 -1.364
CCl3CHO trichloroacetaldehyde 9.156 10.500 -1.345
CH3CH(NH2)CH3 2-Propanamine 6.440 7.769 -1.329
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.716 8.030 -1.314
C2H8N2 Ethylenediamine 5.895 7.200 -1.305
SiCl4 Silane, tetrachloro- 9.968 11.269 -1.301
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.580 9.879 -1.299
CHBr3 bromoform 10.543 11.840 -1.297
C6H5NH2 aniline 10.286 11.581 -1.295
CH3CH2SH ethanethiol 6.091 7.380 -1.289
C5H10 2-Pentene, (E)- 8.558 9.839 -1.281
C6H6 Benzene 8.682 9.959 -1.277
C6H10 1-Hexyne 9.626 10.900 -1.274
CH2CHCH2CH2CH3 1-pentene 8.378 9.650 -1.272
GeCl4 Germanium Tetrachloride 11.219 12.490 -1.272
C4H4O Furan 5.963 7.230 -1.267
NH2CH2CH2CH3 1-Propanamine 6.433 7.700 -1.267
CH3CH2SH ethanethiol 6.131 7.380 -1.249
C7H16 heptane 12.125 13.371 -1.245
C6H14 Hexane 10.390 11.630 -1.240
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.178 8.401 -1.223
C6H5CH3 toluene 10.640 11.861 -1.221
CH3CHCl2 Ethane, 1,1-dichloro- 6.942 8.161 -1.218
C5H12 Pentane 8.666 9.879 -1.214
C5H12O Propane, 1-ethoxy- 9.467 10.680 -1.213
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.789 8.000 -1.212
C5H11N Piperidine 9.121 10.320 -1.198
C5H10O 3-Pentanone 8.747 9.930 -1.183
Si2H6 disilane 8.231 9.410 -1.179
CCl4 Carbon tetrachloride 8.827 10.002 -1.176
C4H10O Methyl propyl ether 7.685 8.860 -1.175
C6H4O2 parabenzoquinone 10.057 11.229 -1.172
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.979 8.150 -1.171
C5H8O Cyclopentanone 8.081 9.250 -1.169
Cl2 Chlorine diatomic 3.446 4.610 -1.164
Cl2 Chlorine diatomic 3.446 4.610 -1.164
CHFCl2 fluorodichloromethane 5.447 6.611 -1.164
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.337 6.499 -1.162
C3H7OC3H7 di-n-propyl ether 11.059 12.219 -1.160
C5H10 Cyclopentane 8.010 9.170 -1.159
CH3SOCH3 Dimethyl sulfoxide 6.811 7.969 -1.158
CH2CHCH2CH2CH3 1-pentene 8.493 9.650 -1.157
CH3CCH propyne 4.395 5.550 -1.155
C5H11N Piperidine 9.177 10.320 -1.143
C3H8O2 Methane, dimethoxy- 6.560 7.700 -1.140
CCl2O Phosgene 5.652 6.790 -1.138
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.368 6.499 -1.131
C5H10O 2-Pentanone 8.799 9.930 -1.130
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.755 7.880 -1.125
C6H5Cl chlorobenzene 10.736 11.861 -1.125
CHCl3 Chloroform 7.007 8.129 -1.122
CH3CH2CH2CH3 Butane 6.910 8.020 -1.110
CH3CH2NH2 Ethylamine 4.784 5.870 -1.085
CH3CH(CH3)CH3 Isobutane 6.928 8.009 -1.081
CH2CCl2 Ethene, 1,1-dichloro- 6.749 7.830 -1.081
CH2CHCH2CH3 1-Butene 6.751 7.830 -1.079
CH2ClCH2OH 2-Chloroethanol 5.817 6.880 -1.063
CH3CH2CH2CH3 Butane 6.965 8.020 -1.055
C3H7OC3H7 di-n-propyl ether 11.179 12.219 -1.041
CH2CO Ketene 3.361 4.400 -1.039
CHOCH2CH2CH3 Butanal 7.149 8.180 -1.031
CFCl3 Trichloromonofluoromethane 7.220 8.249 -1.029
C2H2 Acetylene 2.459 3.487 -1.028
CHClCCl2 Trichloroethylene 8.729 9.751 -1.021
C4H10O 2-Butanol, (.+/-.)- 7.554 8.570 -1.015
H2S Hydrogen sulfide 2.627 3.631 -1.003
H2S Hydrogen sulfide 2.627 3.631 -1.003
C4H4S Thiophene 8.021 9.010 -0.988
CH3CH2COOH Propanoic Acid 5.974 6.960 -0.987
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.014 8.000 -0.986
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.068 8.049 -0.982
BrCN Cyanogen bromide 4.842 5.824 -0.981
CHOCHCHCH3 2-Butenal 7.526 8.500 -0.974
C3H6 Cyclopropane 4.668 5.640 -0.972
C4H10O 1-Butanol 7.598 8.570 -0.972
C2H4 Ethylene 3.218 4.188 -0.969
C2H4 Ethylene 3.218 4.188 -0.969
CH2CHCH3 Propene 5.021 5.990 -0.969
CH3CCCH3 2-Butyne 6.518 7.480 -0.962
CH2CHCHO Acrolein 5.420 6.379 -0.960
PF3 Phosphorus trifluoride 3.456 4.414 -0.958
C4H6O2 2,3-Butanedione 7.242 8.201 -0.958
C4H10O Ethoxy ethane 7.772 8.730 -0.958
CH3Br methyl bromide 4.658 5.610 -0.952
C3H7NO dimethylformamide 6.858 7.809 -0.951
C3H7NO dimethylformamide 6.858 7.809 -0.951
OCS Carbonyl sulfide 4.139 5.090 -0.951
C4H8O Furan, tetrahydro- 6.932 7.880 -0.948
CH3Cl Methyl chloride 3.470 4.416 -0.946
CH3CHCHCH3 2-Butene, (E)- 6.938 7.880 -0.943
H2Se Hydrogen selenide 3.828 4.770 -0.943
O3 Ozone 2.155 3.079 -0.924
C4H4O2 2-Oxetanone, 4-methylene- 7.083 8.000 -0.918
N2H4 Hydrazine 2.559 3.460 -0.901
C4H2 Diacetylene 5.912 6.811 -0.899
C4H2 Diacetylene 5.912 6.811 -0.899
CH3CH2CHO Propanal 5.457 6.350 -0.892
C5H9N Propanenitrile, 2,2-dimethyl- 8.704 9.591 -0.887
C2H6O2 1,2-Ethanediol 4.836 5.710 -0.874
SiH4 Silane 3.909 4.777 -0.868
SiH4 Silane 3.909 4.777 -0.868
CH3CH2OH Ethanol 4.266 5.112 -0.846
CH3OCH3 Dimethyl ether 4.317 5.160 -0.843
C6H4Cl2 1,3-dichlorobenzene 12.892 13.729 -0.837
C6H5NO2 Nitrobenzene 11.440 12.259 -0.819
CH3COCH3 Acetone 5.452 6.270 -0.818
C3H8O3 1,2,3-Propanetriol 7.045 7.860 -0.815
C4H8O2 Ethyl acetate 7.811 8.620 -0.809
C2H5SC2H5 Diethyl sulfide 9.744 10.549 -0.805
CH3COOH Acetic acid 4.347 5.149 -0.802
CH2FCl fluorochloromethane 3.718 4.509 -0.792
CF2Cl2 difluorodichloromethane 5.582 6.370 -0.788
CH2CCH2 allene 4.909 5.690 -0.781
HCl Hydrogen chloride 1.736 2.515 -0.779
HCl Hydrogen chloride 1.736 2.515 -0.779
C4H8O2 1,4-Dioxane 7.652 8.430 -0.778
C2H4O Ethylene oxide 3.666 4.431 -0.765
C3H7OH 1-Propanol 5.906 6.670 -0.764
C2N2 Cyanogen 4.255 5.015 -0.760
C2N2 Cyanogen 4.255 5.015 -0.760
CH3CHOHCH3 Isopropyl alcohol 5.911 6.670 -0.759
CH3CONH2 Acetamide 4.911 5.670 -0.758
HCOOC2H5 Ethyl formate 6.124 6.880 -0.756
CHONH2 formamide 3.341 4.080 -0.739
CHONH2 formamide 3.341 4.080 -0.739
CHONH2 formamide 3.341 4.080 -0.739
CHONH2 formamide 3.341 4.080 -0.739
CH3NO2 Methane, nitro- 4.064 4.800 -0.736
C3H7ONO Propyl nitrite 7.767 8.500 -0.733
PH3 Phosphine 3.508 4.237 -0.729
PH3 Phosphine 3.508 4.237 -0.729
C4H5N (E)-2-Butenenitrile 7.474 8.201 -0.726
SO2 Sulfur dioxide 3.174 3.882 -0.708
NO2 Nitrogen dioxide 2.212 2.910 -0.698
NO2 Nitrogen dioxide 2.213 2.910 -0.698
NO2 Nitrogen dioxide 2.213 2.910 -0.698
CF3Cl Methane, chlorotrifluoro- 3.978 4.650 -0.672
CH3COOCH3 methyl acetate 6.139 6.811 -0.672
CH3OCHO methyl formate 4.386 5.050 -0.664
CH3NH2 methyl amine 3.097 3.754 -0.657
CH3NH2 methyl amine 3.097 3.754 -0.657
NH3 Ammonia 1.449 2.103 -0.654
NH3 Ammonia 1.449 2.103 -0.654
C2H6 Ethane 3.578 4.226 -0.649
C3H7ONO Propyl nitrite 7.856 8.500 -0.644
C6H5CN phenyl cyanide 11.339 11.981 -0.641
C3H8 Propane 5.284 5.921 -0.638
HBr hydrogen bromide 2.980 3.616 -0.636
CH3NHCH3 Dimethylamine 4.825 5.447 -0.622
HCN Hydrogen cyanide 1.972 2.593 -0.621
HCN Hydrogen cyanide 1.972 2.593 -0.621
N2O Nitrous oxide 2.385 2.998 -0.613
N2O Nitrous oxide 2.385 2.998 -0.613
CH3OH Methyl alcohol 2.597 3.210 -0.612
CH3OH Methyl alcohol 2.598 3.210 -0.612
Br2 Bromine diatomic 5.825 6.431 -0.606
H2CO Formaldehyde 2.172 2.770 -0.597
C2H6 Ethane 3.630 4.226 -0.596
C3H5Cl 1-Propene, 3-chloro- 6.808 7.400 -0.592
C3H6O3 1,3,5-Trioxane 6.430 7.020 -0.590
SeF6 Selenium hexafluoride 4.731 5.320 -0.589
HCOOH Formic acid 2.746 3.319 -0.574
CF3Br Bromotrifluoromethane 5.091 5.650 -0.560
CHF2Cl difluorochloromethane 3.892 4.440 -0.547
CH3CN Acetonitrile 3.738 4.280 -0.542
H2O Water 0.965 1.501 -0.536
N(CH3)3 Trimethylamine 6.545 7.076 -0.531
CH2F2 Methane, difluoro- 2.280 2.761 -0.480
CH3CF3 Ethane, 1,1,1-trifluoro- 3.921 4.400 -0.478
CH4 Methane 1.997 2.448 -0.451
CH4 Methane 1.997 2.448 -0.451
NF3 Nitrogen trifluoride 2.368 2.810 -0.441
CH3CHO Acetaldehyde 3.858 4.278 -0.420
CHF3 Methane, trifluoro- 2.389 2.801 -0.412
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
H2 Hydrogen diatomic 0.379 0.787 -0.408
D2 Deuterium diatomic 0.379 0.783 -0.404
C12H10 biphenyl 19.236 19.640 -0.404
NO Nitric oxide 1.300 1.698 -0.398
NO Nitric oxide 1.300 1.698 -0.398
CH3F Methyl fluoride 2.150 2.540 -0.390
CH3F Methyl fluoride 2.150 2.540 -0.390
CO2 Carbon dioxide 2.125 2.507 -0.382
CO2 Carbon dioxide 2.125 2.507 -0.382
CO Carbon monoxide 1.576 1.953 -0.377
CO Carbon monoxide 1.576 1.953 -0.377
O2 Oxygen diatomic 1.195 1.562 -0.367
O2 Oxygen diatomic 1.195 1.562 -0.367
C5H8 Spiropentane 7.697 8.049 -0.352
CF4 Carbon tetrafluoride 2.478 2.824 -0.347
SF6 Sulfur Hexafluoride 4.145 4.490 -0.345
BF3 Borane, trifluoro- 2.089 2.420 -0.331
FCN Cyanogen fluoride 2.253 2.550 -0.297
FCN Cyanogen fluoride 2.253 2.550 -0.297
N2 Nitrogen diatomic 1.421 1.710 -0.289
N2 Nitrogen diatomic 1.421 1.710 -0.289
N2 Nitrogen diatomic 1.421 1.710 -0.289
C3H2N2 Malononitrile 5.549 5.790 -0.240
HF Hydrogen fluoride 0.580 0.800 -0.220
HF Hydrogen fluoride 0.580 0.800 -0.220
SiF4 Silicon tetrafluoride 3.115 3.319 -0.205
GeF4 Germanium tetrafluoride 3.858 4.050 -0.192
F2 Fluorine diatomic 0.970 1.160 -0.190
F2 Fluorine diatomic 0.970 1.160 -0.190
C5H12 Butane, 2-methyl- 8.584 8.770 -0.186
H2+ Hydrogen cation 0.314 0.469 -0.156
H2+ Hydrogen cation 0.314 0.469 -0.156
CO Carbon monoxide 1.805 1.953 -0.148
PF5 Phosphorus pentafluoride 3.556 3.650 -0.094
C10H8 Azulene 16.992 15.520 1.472
MgO magnesium oxide 7.609 1.750 5.859
CaO Calcium monoxide 11.199 2.841 8.358