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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/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.756    
NaLi lithium sodium 9.132 39.999 -30.868
Na Sodium atom 1.257 24.110 -22.853
Li Lithium atom 8.398 24.330 -15.932
C16H10 Pyrene 17.307 29.720 -12.413
C14H10 Anthracene 15.502 26.700 -11.198
C9H20 Nonane 7.478 17.370 -9.892
(CH3)3CC(CH3)3 tetramethylbutane 6.469 15.610 -9.141
PBr3 Phosphorus tribromide 5.265 14.380 -9.115
CH3CHClCH2CH3 Butane, 2-chloro- 3.885 12.499 -8.615
C8H18 Octane 6.653 15.239 -8.586
CHBr3 bromoform 3.645 11.840 -8.194
GeCl4 Germanium Tetrachloride 4.487 12.490 -8.004
C10H8 naphthalene 9.558 17.400 -7.842
C6H15N triethylamine 5.642 13.380 -7.737
C7H16 heptane 5.799 13.371 -7.572
CH2ClCH2CH2CH3 Butane, 1-chloro- 3.938 11.301 -7.363
CSe2 Carbon diselenide 3.937 11.269 -7.333
C5H11Cl Pentane, 1-chloro- 4.800 12.000 -7.200
C5H12O 1-Pentanol 4.573 11.581 -7.007
C6H5CHCH2 Styrene 7.503 14.409 -6.907
C6H4Cl2 1,3-dichlorobenzene 6.851 13.729 -6.878
SiCl4 Silane, tetrachloro- 4.405 11.269 -6.865
C3H7OC3H7 di-n-propyl ether 5.411 12.219 -6.809
AsCl3 Arsenous trichloride 4.562 11.370 -6.809
C3H7OC3H7 di-n-propyl ether 5.493 12.219 -6.726
CH2ClCHCl2 1,1,2-trichloroethane 3.546 10.260 -6.715
C6H14 Hexane 4.948 11.630 -6.682
C6H12 hex-1-ene 5.041 11.650 -6.609
PCl3 Phosphorus trichloride 4.162 10.634 -6.472
CCl3CHO trichloroacetaldehyde 4.115 10.500 -6.385
C6H5OCH3 Anisole 6.758 13.100 -6.341
CH3CCl3 Ethane, 1,1,1-trichloro- 3.809 10.120 -6.310
C6H5CHO benzaldehyde 6.544 12.800 -6.257
C5H12 Propane, 2,2-dimethyl- 4.044 10.240 -6.195
C6H10 1-Hexyne 4.706 10.900 -6.194
CCl4 Carbon tetrachloride 3.826 10.002 -6.177
Si2H6 disilane 3.260 9.410 -6.150
C2H5SC2H5 Diethyl sulfide 4.457 10.549 -6.093
C5H12O Propane, 1-ethoxy- 4.660 10.680 -6.020
C6H10O cyclohexanone 5.055 11.061 -6.006
C6H5Cl chlorobenzene 5.880 11.861 -5.981
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.910 9.879 -5.969
CS2 Carbon disulfide 2.788 8.749 -5.960
BCl3 Borane, trichloro- 2.777 8.700 -5.923
C6H5CH3 toluene 5.982 11.861 -5.879
CHClCCl2 Trichloroethylene 3.910 9.751 -5.841
C5H12 Pentane 4.102 9.879 -5.777
C5H11N Piperidine 4.622 10.320 -5.698
C5H11N Piperidine 4.639 10.320 -5.681
C5H10O 3-Pentanone 4.332 9.930 -5.598
C5H10O 2-Pentanone 4.336 9.930 -5.594
C5H10 2-Pentene, (E)- 4.254 9.839 -5.585
CH2CHCH2CH2CH3 1-pentene 4.117 9.650 -5.533
C6H5NH2 aniline 6.074 11.581 -5.507
C6H5NO2 Nitrobenzene 6.807 12.259 -5.453
CH2CHCHCH2 1,3-Butadiene 3.468 8.881 -5.413
C6H5CN phenyl cyanide 6.657 11.981 -5.324
C5H10 Cyclopentane 3.887 9.170 -5.283
C5H9N Propanenitrile, 2,2-dimethyl- 4.353 9.591 -5.237
CHCl3 Chloroform 2.892 8.129 -5.237
C6H5OH phenol 5.675 10.909 -5.234
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.788 8.000 -5.212
CH3CHCl2 Ethane, 1,1-dichloro- 2.952 8.161 -5.209
C6H4O2 parabenzoquinone 6.056 11.229 -5.173
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.254 8.401 -5.146
C5H8O Cyclopentanone 4.143 9.250 -5.106
C4H10O Methyl propyl ether 3.755 8.860 -5.105
CH2CHCHCH2 1,3-Butadiene 3.776 8.881 -5.104
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.923 8.000 -5.078
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 2.966 8.030 -5.064
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.096 8.150 -5.054
CFCl3 Trichloromonofluoromethane 3.203 8.249 -5.046
C6H6 Benzene 4.948 9.959 -5.011
C4H4S Thiophene 4.014 9.010 -4.995
C6H5F Fluorobenzene 5.218 10.200 -4.982
C4H10O Ethoxy ethane 3.806 8.730 -4.923
C4H10O 2-Butanol, (.+/-.)- 3.675 8.570 -4.895
CH3SCH3 Dimethyl sulfide 2.660 7.550 -4.890
C5H5N Pyridine 4.621 9.493 -4.873
C4H10O 1-Butanol 3.712 8.570 -4.858
CH2CCl2 Ethene, 1,1-dichloro- 3.017 7.830 -4.813
Br2 Bromine diatomic 1.631 6.431 -4.800
CH3CH2SH ethanethiol 2.587 7.380 -4.793
CH3CH2CH2CH3 Butane 3.233 8.020 -4.787
CH3CH2SH ethanethiol 2.609 7.380 -4.770
CH3CH(CH3)CH3 Isobutane 3.243 8.009 -4.766
CH3CH(CH3)CH3 Isobutane 3.243 8.009 -4.766
CH3CH2CH2CH3 Butane 3.264 8.020 -4.755
CHOCH2CH2CH3 Butanal 3.465 8.180 -4.714
C5H12 Butane, 2-methyl- 4.065 8.770 -4.704
CH3COCH2CH3 2-Butanone 3.490 8.190 -4.701
CH3CH(NH2)CH3 2-Propanamine 3.101 7.769 -4.668
C10H8 Azulene 10.895 15.520 -4.625
CH2Cl2 Methylene chloride 2.047 6.659 -4.613
NH2CH2CH2CH3 1-Propanamine 3.120 7.700 -4.579
C4H8O2 Ethyl acetate 4.052 8.620 -4.568
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.505 8.049 -4.545
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.346 7.880 -4.535
CHOCHCHCH3 2-Butenal 3.973 8.500 -4.527
C3H7ONO Propyl nitrite 3.986 8.500 -4.514
CH2CHCH2CH3 1-Butene 3.332 7.830 -4.499
C2H4S Thiirane 2.414 6.910 -4.496
C4H6O2 2,3-Butanedione 3.747 8.201 -4.453
CH3CHCHCH3 2-Butene, (E)- 3.449 7.880 -4.431
C3H7ONO Propyl nitrite 4.072 8.500 -4.427
C4H8O2 1,4-Dioxane 4.011 8.430 -4.419
C4H8O Furan, tetrahydro- 3.493 7.880 -4.388
CH3CH2Cl Ethyl chloride 2.213 6.590 -4.377
C4H5N Pyrrole 3.572 7.940 -4.367
CCl2O Phosgene 2.477 6.790 -4.313
CH3CCCH3 2-Butyne 3.200 7.480 -4.280
C3H7NO dimethylformamide 3.530 7.809 -4.279
C3H7NO dimethylformamide 3.530 7.809 -4.279
CHFCl2 fluorodichloromethane 2.334 6.611 -4.276
C3H8O2 Methane, dimethoxy- 3.450 7.700 -4.250
C4H5N (E)-2-Butenenitrile 3.963 8.201 -4.237
CH2ClCH2OH 2-Chloroethanol 2.656 6.880 -4.225
C2H8N2 Ethylenediamine 2.992 7.200 -4.208
CH3SOCH3 Dimethyl sulfoxide 3.783 7.969 -4.186
C3H5Cl 1-Propene, 3-chloro- 3.219 7.400 -4.181
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.350 6.499 -4.149
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.363 6.499 -4.136
C5H8 Spiropentane 3.923 8.049 -4.126
C3H8O3 1,2,3-Propanetriol 3.747 7.860 -4.113
CH3Br methyl bromide 1.498 5.610 -4.112
BrCN Cyanogen bromide 1.782 5.824 -4.042
C4H4O Furan 3.237 7.230 -3.993
N(CH3)3 Trimethylamine 3.137 7.076 -3.939
C4H4O2 2-Oxetanone, 4-methylene- 4.087 8.000 -3.913
CH3CH2COOH Propanoic Acid 3.064 6.960 -3.896
CF2Cl2 difluorodichloromethane 2.530 6.370 -3.840
CH3CHOHCH3 Isopropyl alcohol 2.868 6.670 -3.801
C3H7OH 1-Propanol 2.886 6.670 -3.784
C4H2 Diacetylene 3.051 6.811 -3.759
C4H2 Diacetylene 3.051 6.811 -3.759
CH3CH2CHO Propanal 2.628 6.350 -3.722
HCOOC2H5 Ethyl formate 3.170 6.880 -3.711
H2Se Hydrogen selenide 1.104 4.770 -3.666
CH3COOCH3 methyl acetate 3.184 6.811 -3.626
CH3COCH3 Acetone 2.660 6.270 -3.610
C2H6O2S Dimethyl sulfone 4.804 8.401 -3.597
CF3Br Bromotrifluoromethane 2.060 5.650 -3.591
CH3CH2NH2 Ethylamine 2.284 5.870 -3.586
CH2CHCH3 Propene 2.470 5.990 -3.520
CH2CHCHO Acrolein 2.862 6.379 -3.517
C3H6O3 1,3,5-Trioxane 3.524 7.020 -3.495
C3H8 Propane 2.437 5.921 -3.485
CH3CCH propyne 2.101 5.550 -3.449
Cl2 Chlorine diatomic 1.206 4.610 -3.404
Cl2 Chlorine diatomic 1.207 4.610 -3.403
C3H6 Cyclopropane 2.250 5.640 -3.390
OCS Carbonyl sulfide 1.741 5.090 -3.349
SiH4 Silane 1.458 4.777 -3.319
SiH4 Silane 1.462 4.777 -3.316
C2H6O2 1,2-Ethanediol 2.502 5.710 -3.208
CH3NHCH3 Dimethylamine 2.304 5.447 -3.143
CH3CONH2 Acetamide 2.547 5.670 -3.122
CH3OCH3 Dimethyl ether 2.081 5.160 -3.078
HBr hydrogen bromide 0.539 3.616 -3.077
CH2CCH2 allene 2.614 5.690 -3.076
CH3Cl Methyl chloride 1.340 4.416 -3.076
CH3CH2OH Ethanol 2.060 5.112 -3.053
CH2FCl fluorochloromethane 1.574 4.509 -2.935
CH3COOH Acetic acid 2.253 5.149 -2.896
C3H2N2 Malononitrile 2.906 5.790 -2.884
PH3 Phosphine 1.359 4.237 -2.878
PH3 Phosphine 1.359 4.237 -2.878
Be Beryllium atom 2.752 5.600 -2.848
Be Beryllium atom 2.752 5.600 -2.848
CF3Cl Methane, chlorotrifluoro- 1.844 4.650 -2.806
PF3 Phosphorus trifluoride 1.622 4.414 -2.793
C2N2 Cyanogen 2.235 5.015 -2.780
C2N2 Cyanogen 2.235 5.015 -2.780
H2S Hydrogen sulfide 0.859 3.631 -2.771
H2S Hydrogen sulfide 0.859 3.631 -2.771
CH3OCHO methyl formate 2.282 5.050 -2.768
CHF2Cl difluorochloromethane 1.748 4.440 -2.692
CH2CO Ketene 1.728 4.400 -2.671
C2H4 Ethylene 1.549 4.188 -2.638
C2H4 Ethylene 1.549 4.188 -2.638
C2H6 Ethane 1.606 4.226 -2.620
C2H4O Ethylene oxide 1.817 4.431 -2.613
C2H6 Ethane 1.629 4.226 -2.597
CH3NO2 Methane, nitro- 2.226 4.800 -2.573
CH3CHO Acetaldehyde 1.818 4.278 -2.460
CH3CF3 Ethane, 1,1,1-trifluoro- 1.946 4.400 -2.453
CH3CN Acetonitrile 1.828 4.280 -2.452
CHONH2 formamide 1.681 4.080 -2.399
C2H2 Acetylene 1.098 3.487 -2.389
CHONH2 formamide 1.701 4.080 -2.378
CHONH2 formamide 1.711 4.080 -2.369
SO2 Sulfur dioxide 1.583 3.882 -2.300
SeF6 Selenium hexafluoride 3.023 5.320 -2.297
GeF4 Germanium tetrafluoride 1.769 4.050 -2.281
CH3NH2 methyl amine 1.473 3.754 -2.281
CH3NH2 methyl amine 1.473 3.754 -2.281
HCl Hydrogen chloride 0.426 2.515 -2.089
HCl Hydrogen chloride 0.426 2.515 -2.089
N2H4 Hydrazine 1.385 3.460 -2.075
B Boron atom 1.016 3.030 -2.014
O3 Ozone 1.066 3.079 -2.013
Cl Chlorine atom 0.168 2.180 -2.012
Cl Chlorine atom 0.168 2.180 -2.012
CH3OH Methyl alcohol 1.230 3.210 -1.980
CH3OH Methyl alcohol 1.235 3.210 -1.975
HCOOH Formic acid 1.394 3.319 -1.925
H2CO Formaldehyde 0.956 2.770 -1.814
SiF4 Silicon tetrafluoride 1.554 3.319 -1.765
NO2 Nitrogen dioxide 1.161 2.910 -1.750
NO2 Nitrogen dioxide 1.161 2.910 -1.750
N2O Nitrous oxide 1.250 2.998 -1.748
N2O Nitrous oxide 1.250 2.998 -1.748
CH2F2 Methane, difluoro- 1.064 2.761 -1.697
HCN Hydrogen cyanide 0.903 2.593 -1.691
HCN Hydrogen cyanide 0.903 2.593 -1.691
NF3 Nitrogen trifluoride 1.119 2.810 -1.690
CHF3 Methane, trifluoro- 1.136 2.801 -1.665
CF4 Carbon tetrafluoride 1.174 2.824 -1.651
CH4 Methane 0.825 2.448 -1.623
CH4 Methane 0.827 2.448 -1.621
CH3F Methyl fluoride 0.951 2.540 -1.589
CH3F Methyl fluoride 0.955 2.540 -1.585
SF6 Sulfur Hexafluoride 2.923 4.490 -1.567
PF5 Phosphorus pentafluoride 2.084 3.650 -1.566
BF3 Borane, trifluoro- 0.931 2.420 -1.488
CO2 Carbon dioxide 1.035 2.507 -1.472
CO2 Carbon dioxide 1.035 2.507 -1.472
FCN Cyanogen fluoride 1.079 2.550 -1.471
NH3 Ammonia 0.661 2.103 -1.442
NH3 Ammonia 0.661 2.103 -1.442
CO Carbon monoxide 0.690 1.953 -1.263
CO Carbon monoxide 0.690 1.953 -1.263
C Carbon atom 0.524 1.760 -1.236
NO Nitric oxide 0.548 1.698 -1.150
NO Nitric oxide 0.548 1.698 -1.150
O2 Oxygen diatomic 0.429 1.562 -1.133
O2 Oxygen diatomic 0.468 1.562 -1.094
O2 Oxygen diatomic 0.468 1.562 -1.094
N2 Nitrogen diatomic 0.631 1.710 -1.079
N2 Nitrogen diatomic 0.632 1.710 -1.078
N2 Nitrogen diatomic 0.632 1.710 -1.078
H2O Water 0.423 1.501 -1.078
CO Carbon monoxide 0.945 1.953 -1.008
F2 Fluorine diatomic 0.267 1.160 -0.893
F2 Fluorine diatomic 0.267 1.160 -0.893
N Nitrogen atom 0.285 1.100 -0.815
HF Hydrogen fluoride 0.178 0.800 -0.622
HF Hydrogen fluoride 0.178 0.800 -0.622
F Fluorine atom 0.033 0.557 -0.524
F Fluorine atom 0.033 0.557 -0.524
MgO magnesium oxide 2.066 1.750 0.316