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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/6-311G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.946    
NaLi lithium sodium 31.430 39.999 -8.569
CH3CHClCH2CH3 Butane, 2-chloro- 8.509 12.499 -3.991
TiCl4 Titanium tetrachloride 11.480 15.001 -3.520
Li Lithium atom 21.025 24.330 -3.305
Na Sodium atom 20.928 24.110 -3.181
PBr3 Phosphorus tribromide 11.217 14.380 -3.163
C16H10 Pyrene 26.615 29.720 -3.105
CHBr3 bromoform 8.763 11.840 -3.077
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.481 11.301 -2.820
PCl3 Phosphorus trichloride 8.063 10.634 -2.571
C14H10 Anthracene 24.168 26.700 -2.531
CSe2 Carbon diselenide 8.779 11.269 -2.491
CS2 Carbon disulfide 6.298 8.749 -2.451
AsCl3 Arsenous trichloride 9.023 11.370 -2.347
C5H12O 1-Pentanol 9.262 11.581 -2.319
CH2ClCHCl2 1,1,2-trichloroethane 7.951 10.260 -2.309
CH2CHCHCH2 1,3-Butadiene 6.604 8.881 -2.276
BCl3 Borane, trichloro- 6.431 8.700 -2.269
SiCl4 Silane, tetrachloro- 9.016 11.269 -2.254
CCl4 Carbon tetrachloride 7.764 10.002 -2.238
HI Hydrogen iodide 3.224 5.453 -2.229
CCl3CHO trichloroacetaldehyde 8.277 10.500 -2.223
CH2Cl2 Methylene chloride 4.528 6.659 -2.131
Br2 Bromine diatomic 4.315 6.431 -2.116
GeCl4 Germanium Tetrachloride 10.390 12.490 -2.101
CFCl3 Trichloromonofluoromethane 6.176 8.249 -2.073
CH3I methyl iodide 5.276 7.325 -2.049
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.357 8.401 -2.044
(CH3)3CC(CH3)3 tetramethylbutane 13.573 15.610 -2.037
CHCl3 Chloroform 6.122 8.129 -2.007
CH3CCl3 Ethane, 1,1,1-trichloro- 8.117 10.120 -2.002
CHFCl2 fluorodichloromethane 4.628 6.611 -1.983
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.081 8.030 -1.949
Cl2 Chlorine diatomic 2.679 4.610 -1.931
Cl2 Chlorine diatomic 2.680 4.610 -1.930
CHClCCl2 Trichloroethylene 7.833 9.751 -1.917
CCl2O Phosgene 4.931 6.790 -1.859
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.324 8.150 -1.826
BrCN Cyanogen bromide 4.016 5.824 -1.808
CH2CHCHCH2 1,3-Butadiene 7.082 8.881 -1.799
C6H5OCH3 Anisole 11.302 13.100 -1.797
C5H11Cl Pentane, 1-chloro- 10.238 12.000 -1.762
CH3Br methyl bromide 3.855 5.610 -1.755
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.256 8.000 -1.744
CF2Cl2 difluorodichloromethane 4.631 6.370 -1.740
CH3CHCl2 Ethane, 1,1-dichloro- 6.492 8.161 -1.669
CF3Br Bromotrifluoromethane 3.983 5.650 -1.667
HBr hydrogen bromide 1.959 3.616 -1.657
CH2CCl2 Ethene, 1,1-dichloro- 6.189 7.830 -1.642
C9H20 Nonane 15.747 17.370 -1.623
CH3CH2Cl Ethyl chloride 4.979 6.590 -1.611
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.897 6.499 -1.602
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.928 6.499 -1.572
C2H4S Thiirane 5.340 6.910 -1.569
C6H5CHCH2 Styrene 12.840 14.409 -1.569
CH3SCH3 Dimethyl sulfide 5.987 7.550 -1.563
H2Se Hydrogen selenide 3.218 4.770 -1.552
C6H15N triethylamine 11.837 13.380 -1.543
C6H5OH phenol 9.367 10.909 -1.542
C2H6O2S Dimethyl sulfone 6.885 8.401 -1.516
C6H5F Fluorobenzene 8.687 10.200 -1.513
PF3 Phosphorus trifluoride 2.904 4.414 -1.511
C5H5N Pyridine 7.990 9.493 -1.504
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.497 8.000 -1.503
C6H4Cl2 1,3-dichlorobenzene 12.247 13.729 -1.482
CF3Cl Methane, chlorotrifluoro- 3.188 4.650 -1.462
Cl Chlorine atom 0.722 2.180 -1.458
C5H12 Propane, 2,2-dimethyl- 8.787 10.240 -1.453
CH2ClCH2OH 2-Chloroethanol 5.428 6.880 -1.452
C6H5Cl chlorobenzene 10.409 11.861 -1.452
C6H4O2 parabenzoquinone 9.783 11.229 -1.446
OCS Carbonyl sulfide 3.645 5.090 -1.445
C3H8O2 Methane, dimethoxy- 6.267 7.700 -1.433
CH3CH2SH ethanethiol 5.964 7.380 -1.416
C4H5N Pyrrole 6.551 7.940 -1.389
H2S Hydrogen sulfide 2.269 3.631 -1.361
H2S Hydrogen sulfide 2.269 3.631 -1.361
C2H8N2 Ethylenediamine 5.853 7.200 -1.347
CH2FCl fluorochloromethane 3.170 4.509 -1.340
C4H4O Furan 5.894 7.230 -1.336
C6H12 hex-1-ene 10.318 11.650 -1.332
CH3Cl Methyl chloride 3.093 4.416 -1.323
CH3CH2SH ethanethiol 6.068 7.380 -1.312
C6H10 1-Hexyne 9.592 10.900 -1.308
Si2H6 disilane 8.107 9.410 -1.303
C6H10O cyclohexanone 9.774 11.061 -1.287
C6H6 Benzene 8.678 9.959 -1.281
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.616 9.879 -1.263
CH3CCH propyne 4.298 5.550 -1.252
CH3CH(NH2)CH3 2-Propanamine 6.518 7.769 -1.252
C6H5CH3 toluene 10.612 11.861 -1.248
C8H18 Octane 13.996 15.239 -1.243
C5H10 2-Pentene, (E)- 8.597 9.839 -1.242
C3H8O2 Methane, dimethoxy- 6.467 7.700 -1.233
CHF2Cl difluorochloromethane 3.211 4.440 -1.229
C5H12O Propane, 1-ethoxy- 9.452 10.680 -1.228
NH2CH2CH2CH3 1-Propanamine 6.473 7.700 -1.226
HCl Hydrogen chloride 1.291 2.515 -1.223
HCl Hydrogen chloride 1.291 2.515 -1.223
C4H10O Methyl propyl ether 7.638 8.860 -1.222
C3H7NO dimethylformamide 6.608 7.809 -1.202
C3H7NO dimethylformamide 6.608 7.809 -1.202
C5H8O Cyclopentanone 8.049 9.250 -1.201
O3 Ozone 1.883 3.079 -1.197
C5H10O 2-Pentanone 8.741 9.930 -1.189
CH3CH2COOH Propanoic Acid 5.777 6.960 -1.183
C4H6O2 2,3-Butanedione 7.022 8.201 -1.178
CH3CCCH3 2-Butyne 6.304 7.480 -1.176
CH2CHCH2CH2CH3 1-pentene 8.482 9.650 -1.168
C3H8O3 1,2,3-Propanetriol 6.694 7.860 -1.165
CH3SOCH3 Dimethyl sulfoxide 6.807 7.969 -1.163
C4H4O2 2-Oxetanone, 4-methylene- 6.841 8.000 -1.160
CH3COCH2CH3 2-Butanone 7.035 8.190 -1.155
CHOCHCHCH3 2-Butenal 7.346 8.500 -1.154
C3H7OC3H7 di-n-propyl ether 11.067 12.219 -1.152
CH2CO Ketene 3.253 4.400 -1.147
C4H4S Thiophene 7.863 9.010 -1.146
Ar Argon atom 0.522 1.664 -1.142
C5H11N Piperidine 9.196 10.320 -1.123
C7H16 heptane 12.251 13.371 -1.119
C2H6O2 1,2-Ethanediol 4.592 5.710 -1.118
C6H14 Hexane 10.518 11.630 -1.112
CHOCH2CH2CH3 Butanal 7.074 8.180 -1.106
C5H10 Cyclopentane 8.073 9.170 -1.097
CH3CH2NH2 Ethylamine 4.774 5.870 -1.096
SF6 Sulfur Hexafluoride 3.398 4.490 -1.092
C5H12 Pentane 8.794 9.879 -1.085
CH2CHCHO Acrolein 5.301 6.379 -1.078
CH2CHCH2CH2CH3 1-pentene 8.572 9.650 -1.077
C2H2 Acetylene 2.415 3.487 -1.072
N2H4 Hydrazine 2.391 3.460 -1.069
C4H2 Diacetylene 5.744 6.811 -1.067
C4H2 Diacetylene 5.744 6.811 -1.067
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.819 7.880 -1.062
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.994 8.049 -1.056
C5H11N Piperidine 9.266 10.320 -1.054
C3H7OC3H7 di-n-propyl ether 11.173 12.219 -1.046
C4H8O2 Ethyl acetate 7.587 8.620 -1.033
CH3COOCH3 methyl acetate 5.778 6.811 -1.032
C3H7ONO Propyl nitrite 7.476 8.500 -1.024
C4H10O 1-Butanol 7.549 8.570 -1.020
SO2 Sulfur dioxide 2.864 3.882 -1.019
C4H8O Furan, tetrahydro- 6.862 7.880 -1.018
C2N2 Cyanogen 3.998 5.015 -1.017
C2N2 Cyanogen 3.998 5.015 -1.017
CH3COOH Acetic acid 4.136 5.149 -1.014
C4H10O 2-Butanol, (.+/-.)- 7.561 8.570 -1.009
SiH4 Silane 3.770 4.777 -1.007
SiH4 Silane 3.770 4.777 -1.007
CH2CHCH2CH3 1-Butene 6.830 7.830 -1.000
SeF6 Selenium hexafluoride 4.327 5.320 -0.993
C4H10O Ethoxy ethane 7.741 8.730 -0.988
CH3CH2CH2CH3 Butane 7.033 8.020 -0.987
CH3NO2 Methane, nitro- 3.814 4.800 -0.985
CH3OCH3 Dimethyl ether 4.187 5.160 -0.973
CH3CH2CHO Propanal 5.380 6.350 -0.970
C4H8O2 1,4-Dioxane 7.461 8.430 -0.969
C3H6O3 1,3,5-Trioxane 6.060 7.020 -0.959
NO2 Nitrogen dioxide 1.955 2.910 -0.955
NO2 Nitrogen dioxide 1.955 2.910 -0.955
C3H7ONO Propyl nitrite 7.547 8.500 -0.953
C2H4 Ethylene 3.236 4.188 -0.952
C2H4 Ethylene 3.236 4.188 -0.952
CHONH2 formamide 3.134 4.080 -0.946
CHONH2 formamide 3.134 4.080 -0.945
NF3 Nitrogen trifluoride 1.866 2.810 -0.943
SiF4 Silicon tetrafluoride 2.377 3.319 -0.943
CH3CONH2 Acetamide 4.729 5.670 -0.941
CH3CH2OH Ethanol 4.175 5.112 -0.937
C4H5N (E)-2-Butenenitrile 7.266 8.201 -0.934
CH3OCHO methyl formate 4.118 5.050 -0.932
CH2CHCH3 Propene 5.058 5.990 -0.932
CH3CH2CH2CH3 Butane 7.089 8.020 -0.931
CH3CHCHCH3 2-Butene, (E)- 6.957 7.880 -0.923
GeF4 Germanium tetrafluoride 3.132 4.050 -0.917
CH3CH(CH3)CH3 Isobutane 7.098 8.009 -0.912
CH3CH(CH3)CH3 Isobutane 7.098 8.009 -0.912
C5H9N Propanenitrile, 2,2-dimethyl- 8.682 9.591 -0.909
CF4 Carbon tetrafluoride 1.922 2.824 -0.902
CH3CF3 Ethane, 1,1,1-trifluoro- 3.499 4.400 -0.901
C3H6 Cyclopropane 4.749 5.640 -0.891
C6H5CN phenyl cyanide 11.094 11.981 -0.887
C2H4O Ethylene oxide 3.550 4.431 -0.881
HCOOC2H5 Ethyl formate 5.999 6.880 -0.881
CHF3 Methane, trifluoro- 1.926 2.801 -0.874
N2O Nitrous oxide 2.128 2.998 -0.870
N2O Nitrous oxide 2.128 2.998 -0.870
CH3COCH3 Acetone 5.410 6.270 -0.860
PF5 Phosphorus pentafluoride 2.796 3.650 -0.854
C3H5Cl 1-Propene, 3-chloro- 6.552 7.400 -0.848
C2H5SC2H5 Diethyl sulfide 9.703 10.549 -0.847
CH2F2 Methane, difluoro- 1.917 2.761 -0.843
C3H7OH 1-Propanol 5.848 6.670 -0.822
HCOOH Formic acid 2.513 3.319 -0.806
PH3 Phosphine 3.459 4.237 -0.778
PH3 Phosphine 3.459 4.237 -0.778
CH2CCH2 allene 4.914 5.690 -0.776
CH3OH Methyl alcohol 2.436 3.210 -0.774
CH3OH Methyl alcohol 2.436 3.210 -0.774
CH3CHOHCH3 Isopropyl alcohol 5.899 6.670 -0.771
NH3 Ammonia 1.338 2.103 -0.765
NH3 Ammonia 1.338 2.103 -0.765
C12H10 biphenyl 18.876 19.640 -0.765
H2CO Formaldehyde 2.017 2.770 -0.753
H2CO Formaldehyde 2.017 2.770 -0.752
B Boron atom 2.285 3.030 -0.745
CH3NH2 methyl amine 3.011 3.754 -0.742
CH3NH2 methyl amine 3.011 3.754 -0.742
HCN Hydrogen cyanide 1.876 2.593 -0.718
HCN Hydrogen cyanide 1.876 2.593 -0.718
BF3 Borane, trifluoro- 1.715 2.420 -0.705
H2O Water 0.800 1.501 -0.702
CH3CN Acetonitrile 3.595 4.280 -0.685
C Carbon atom 1.076 1.760 -0.684
CH3NHCH3 Dimethylamine 4.779 5.447 -0.669
O2 Oxygen diatomic 0.896 1.562 -0.666
CO2 Carbon dioxide 1.867 2.507 -0.640
CO2 Carbon dioxide 1.867 2.507 -0.640
C2H6 Ethane 3.612 4.226 -0.614
CH3F Methyl fluoride 1.932 2.540 -0.608
CH3F Methyl fluoride 1.932 2.540 -0.608
O2 Oxygen diatomic 0.971 1.562 -0.590
O2 Oxygen diatomic 0.971 1.562 -0.590
NO Nitric oxide 1.108 1.698 -0.590
NO Nitric oxide 1.108 1.698 -0.590
C2H6 Ethane 3.683 4.226 -0.543
C3H2N2 Malononitrile 5.256 5.790 -0.534
FCN Cyanogen fluoride 2.018 2.550 -0.532
C3H8 Propane 5.391 5.921 -0.531
N Nitrogen atom 0.579 1.100 -0.521
O Oxygen atom 0.286 0.802 -0.516
N(CH3)3 Trimethylamine 6.570 7.076 -0.506
F2 Fluorine diatomic 0.662 1.160 -0.498
F2 Fluorine diatomic 0.662 1.160 -0.498
CH3CHO Acetaldehyde 3.782 4.278 -0.496
CH4 Methane 1.978 2.448 -0.470
CH4 Methane 1.978 2.448 -0.470
CO Carbon monoxide 1.505 1.953 -0.448
CO Carbon monoxide 1.505 1.953 -0.448
HF Hydrogen fluoride 0.368 0.800 -0.432
HF Hydrogen fluoride 0.368 0.800 -0.432
N2 Nitrogen diatomic 1.279 1.710 -0.431
N2 Nitrogen diatomic 1.279 1.710 -0.431
N2 Nitrogen diatomic 1.279 1.710 -0.431
F Fluorine atom 0.151 0.557 -0.406
F Fluorine atom 0.151 0.557 -0.406
Ne Neon atom 0.083 0.381 -0.298
Ne Neon atom 0.083 0.381 -0.298
CO Carbon monoxide 1.731 1.953 -0.222
C5H8 Spiropentane 7.838 8.049 -0.212
C5H12 Butane, 2-methyl- 8.745 8.770 -0.025
Be Beryllium atom 6.177 5.600 0.577
Be Beryllium atom 6.177 5.600 0.577
C10H8 Azulene 17.060 15.520 1.540
CaO Calcium monoxide 6.964 2.841 4.123
MgO magnesium oxide 7.039 1.750 5.289