National Institute of Standards and Technology
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 LSDA/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.061    
NaLi lithium sodium 31.098 39.999 -8.901
CH3CHClCH2CH3 Butane, 2-chloro- 8.905 12.499 -3.595
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
CHBr3 bromoform 8.762 11.840 -3.078
CSe2 Carbon diselenide 8.657 11.269 -2.613
C16H10 Pyrene 27.163 29.720 -2.557
PCl3 Phosphorus trichloride 8.156 10.634 -2.478
CS2 Carbon disulfide 6.273 8.749 -2.476
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.844 11.301 -2.457
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
Br2 Bromine diatomic 4.165 6.431 -2.266
CCl4 Carbon tetrachloride 7.862 10.002 -2.141
CH2ClCHCl2 1,1,2-trichloroethane 8.162 10.260 -2.098
CH2CHCHCH2 1,3-Butadiene 6.807 8.881 -2.074
BCl3 Borane, trichloro- 6.648 8.700 -2.052
CH2Cl2 Methylene chloride 4.612 6.659 -2.048
Cl2 Chlorine diatomic 2.587 4.610 -2.023
Cl2 Chlorine diatomic 2.587 4.610 -2.023
SiCl4 Silane, tetrachloro- 9.279 11.269 -1.990
CFCl3 Trichloromonofluoromethane 6.261 8.249 -1.989
GeCl4 Germanium Tetrachloride 10.518 12.490 -1.972
CCl3CHO trichloroacetaldehyde 8.533 10.500 -1.967
CHCl3 Chloroform 6.225 8.129 -1.904
CHFCl2 fluorodichloromethane 4.729 6.611 -1.881
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.537 8.401 -1.864
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.216 8.030 -1.814
CH3CCl3 Ethane, 1,1,1-trichloro- 8.321 10.120 -1.799
C5H12O 1-Pentanol 9.789 11.581 -1.792
CCl2O Phosgene 5.012 6.790 -1.778
CHClCCl2 Trichloroethylene 7.998 9.751 -1.753
BrCN Cyanogen bromide 4.087 5.824 -1.737
CH3Br methyl bromide 3.882 5.610 -1.728
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.481 8.150 -1.669
CF3Br Bromotrifluoromethane 4.023 5.650 -1.628
HBr hydrogen bromide 1.996 3.616 -1.619
CH2CHCHCH2 1,3-Butadiene 7.300 8.881 -1.580
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.449 8.000 -1.551
CH2CCl2 Ethene, 1,1-dichloro- 6.332 7.830 -1.498
C2H4S Thiirane 5.414 6.910 -1.496
C10H8 naphthalene 15.910 17.400 -1.490
H2Se Hydrogen selenide 3.281 4.770 -1.489
CH3CHCl2 Ethane, 1,1-dichloro- 6.692 8.161 -1.468
C6H5CHO benzaldehyde 11.357 12.800 -1.443
OCS Carbonyl sulfide 3.666 5.090 -1.424
CH3CH2Cl Ethyl chloride 5.167 6.590 -1.423
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
C6H5OCH3 Anisole 11.679 13.100 -1.421
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.080 6.499 -1.419
CF3Cl Methane, chlorotrifluoro- 3.252 4.650 -1.398
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.130 6.499 -1.369
CH3SCH3 Dimethyl sulfide 6.187 7.550 -1.363
C5H5N Pyridine 8.170 9.493 -1.323
C6H5F Fluorobenzene 8.878 10.200 -1.322
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.679 8.000 -1.322
C5H11Cl Pentane, 1-chloro- 10.699 12.000 -1.301
(CH3)3CC(CH3)3 tetramethylbutane 14.312 15.610 -1.298
C6H5OH phenol 9.631 10.909 -1.278
C2H6O2S Dimethyl sulfone 7.139 8.401 -1.262
CH3Cl Methyl chloride 3.166 4.416 -1.250
CH2FCl fluorochloromethane 3.269 4.509 -1.240
O3 Ozone 1.842 3.079 -1.238
C6H4O2 parabenzoquinone 9.994 11.229 -1.235
CH2ClCH2OH 2-Chloroethanol 5.651 6.880 -1.230
C6H5CHCH2 Styrene 13.185 14.409 -1.225
C6H5Cl chlorobenzene 10.642 11.861 -1.219
C4H5N Pyrrole 6.723 7.940 -1.217
H2S Hydrogen sulfide 2.416 3.631 -1.215
H2S Hydrogen sulfide 2.416 3.631 -1.215
C6H4Cl2 1,3-dichlorobenzene 12.536 13.729 -1.193
C4H4O Furan 6.042 7.230 -1.188
CH3CH2SH ethanethiol 6.217 7.380 -1.163
HCl Hydrogen chloride 1.359 2.515 -1.156
HCl Hydrogen chloride 1.359 2.515 -1.156
CHF2Cl difluorochloromethane 3.309 4.440 -1.130
C6H6 Benzene 8.862 9.959 -1.097
C6H5NH2 aniline 10.496 11.581 -1.084
CH2CO Ketene 3.330 4.400 -1.070
SF6 Sulfur Hexafluoride 3.427 4.490 -1.063
CH3CCH propyne 4.501 5.550 -1.049
CH3CH2SH ethanethiol 6.340 7.380 -1.040
C4H4S Thiophene 8.008 9.010 -1.002
C2H2 Acetylene 2.489 3.487 -0.998
C6H5NO2 Nitrobenzene 11.262 12.259 -0.998
C2H8N2 Ethylenediamine 6.216 7.200 -0.984
SO2 Sulfur dioxide 2.902 3.882 -0.980
NO2 Nitrogen dioxide 1.943 2.910 -0.967
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C5H12 Propane, 2,2-dimethyl- 9.287 10.240 -0.952
C4H4O2 2-Oxetanone, 4-methylene- 7.051 8.000 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C6H5CH3 toluene 10.926 11.861 -0.934
N2H4 Hydrazine 2.531 3.460 -0.930
NF3 Nitrogen trifluoride 1.884 2.810 -0.926
C2N2 Cyanogen 4.090 5.015 -0.925
C2N2 Cyanogen 4.090 5.015 -0.925
CH3SOCH3 Dimethyl sulfoxide 7.066 7.969 -0.903
CH3CH2COOH Propanoic Acid 6.063 6.960 -0.897
CH2CHCHO Acrolein 5.490 6.379 -0.890
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.995 9.879 -0.884
C5H8O Cyclopentanone 8.374 9.250 -0.876
C4H6O2 2,3-Butanedione 7.325 8.201 -0.875
CH3NO2 Methane, nitro- 3.925 4.800 -0.875
C4H6O2 2,3-Butanedione 7.326 8.201 -0.875
C4H2 Diacetylene 5.942 6.811 -0.869
C4H2 Diacetylene 5.942 6.811 -0.869
C6H10O cyclohexanone 10.200 11.061 -0.861
C4H6O2 2,3-Butanedione 7.341 8.201 -0.859
CF4 Carbon tetrafluoride 1.972 2.824 -0.853
NH2CH2CH2CH3 1-Propanamine 6.852 7.700 -0.848
N2O Nitrous oxide 2.152 2.998 -0.846
N2O Nitrous oxide 2.152 2.998 -0.846
C2H4 Ethylene 3.346 4.188 -0.842
C2H4 Ethylene 3.346 4.188 -0.842
CH3CH(NH2)CH3 2-Propanamine 6.933 7.769 -0.836
C2H6O2 1,2-Ethanediol 4.875 5.710 -0.835
C6H12 hex-1-ene 10.822 11.650 -0.828
C6H10 1-Hexyne 10.079 10.900 -0.821
SiF4 Silicon tetrafluoride 2.502 3.319 -0.817
C6H15N triethylamine 12.567 13.380 -0.812
CH3COOH Acetic acid 4.339 5.149 -0.811
C5H10O 3-Pentanone 9.119 9.930 -0.811
C5H10 2-Pentene, (E)- 9.030 9.839 -0.809
CH3COCH2CH3 2-Butanone 7.390 8.190 -0.800
CH3CCCH3 2-Butyne 6.686 7.480 -0.794
C3H7NO dimethylformamide 7.020 7.809 -0.789
C3H7NO dimethylformamide 7.020 7.809 -0.789
CH2CHCH2CH2CH3 1-pentene 8.863 9.650 -0.786
CHF3 Methane, trifluoro- 2.015 2.801 -0.786
CHOCHCHCH3 2-Butenal 7.717 8.500 -0.783
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
C4H10O Methyl propyl ether 8.090 8.860 -0.770
C9H20 Nonane 16.601 17.370 -0.769
C3H8O3 1,2,3-Propanetriol 7.101 7.860 -0.758
CH3CF3 Ethane, 1,1,1-trifluoro- 3.645 4.400 -0.754
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.300 8.049 -0.750
CH3CH2NH2 Ethylamine 5.121 5.870 -0.748
PF5 Phosphorus pentafluoride 2.904 3.650 -0.746
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.139 7.880 -0.742
CHONH2 formamide 3.342 4.080 -0.738
CHONH2 formamide 3.342 4.080 -0.737
CHONH2 formamide 3.342 4.080 -0.737
C2H4O Ethylene oxide 3.694 4.431 -0.737
C3H6 Cyclopropane 4.905 5.640 -0.735
CH2F2 Methane, difluoro- 2.029 2.761 -0.732
C5H10O 2-Pentanone 9.198 9.930 -0.731
CH3OCHO methyl formate 4.324 5.050 -0.726
CHOCH2CH2CH3 Butanal 7.461 8.180 -0.718
CH2CHCH3 Propene 5.281 5.990 -0.708
HCOOC2H5 Ethyl formate 6.179 6.880 -0.701
CH2CHCH2CH3 1-Butene 7.134 7.830 -0.696
CH3COOCH3 methyl acetate 6.115 6.811 -0.696
C4H8O Furan, tetrahydro- 7.188 7.880 -0.693
CH3OCH3 Dimethyl ether 4.474 5.160 -0.686
CH3CONH2 Acetamide 4.985 5.670 -0.684
C5H12O Propane, 1-ethoxy- 9.996 10.680 -0.684
CH3CH2OH Ethanol 4.430 5.112 -0.682
CH3CH2CHO Propanal 5.673 6.350 -0.677
HCN Hydrogen cyanide 1.918 2.593 -0.676
HCN Hydrogen cyanide 1.918 2.593 -0.676
CH2CHCH2CH2CH3 1-pentene 8.975 9.650 -0.675
C3H7ONO Propyl nitrite 7.832 8.500 -0.668
C3H5Cl 1-Propene, 3-chloro- 6.733 7.400 -0.667
C4H8O2 Ethyl acetate 7.961 8.620 -0.659
HCOOH Formic acid 2.660 3.319 -0.659
NH3 Ammonia 1.445 2.103 -0.658
NH3 Ammonia 1.445 2.103 -0.658
CH2CCH2 allene 5.037 5.690 -0.653
H2CO Formaldehyde 2.134 2.770 -0.635
BF3 Borane, trifluoro- 1.789 2.420 -0.631
C3H6O3 1,3,5-Trioxane 6.392 7.020 -0.628
C6H5CN phenyl cyanide 11.355 11.981 -0.625
O2 Oxygen diatomic 0.951 1.562 -0.611
O2 Oxygen diatomic 0.951 1.562 -0.611
CH3OH Methyl alcohol 2.599 3.210 -0.611
CH3OH Methyl alcohol 2.599 3.210 -0.611
C4H5N (E)-2-Butenenitrile 7.591 8.201 -0.610
H2O Water 0.893 1.501 -0.608
H2O Water 0.893 1.501 -0.608
CH3CH2CH2CH3 Butane 7.413 8.020 -0.607
C5H12 Pentane 9.274 9.879 -0.606
CO2 Carbon dioxide 1.903 2.507 -0.604
CO2 Carbon dioxide 1.903 2.507 -0.604
C3H7ONO Propyl nitrite 7.910 8.500 -0.589
CH3COCH3 Acetone 5.681 6.270 -0.589
C4H10O 1-Butanol 7.982 8.570 -0.588
NO Nitric oxide 1.114 1.698 -0.584
NO Nitric oxide 1.114 1.698 -0.584
Si2H6 disilane 8.832 9.410 -0.578
SiH4 Silane 4.201 4.777 -0.576
SiH4 Silane 4.201 4.777 -0.576
CH3CHCHCH3 2-Butene, (E)- 7.312 7.880 -0.568
C4H10O 2-Butanol, (.+/-.)- 8.011 8.570 -0.558
CH3NH2 methyl amine 3.196 3.754 -0.558
CH3NH2 methyl amine 3.196 3.754 -0.558
CH3CH2CH2CH3 Butane 7.477 8.020 -0.543
C6H14 Hexane 11.091 11.630 -0.539
F2 Fluorine diatomic 0.626 1.160 -0.535
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3CN Acetonitrile 3.746 4.280 -0.533
C4H10O Ethoxy ethane 8.201 8.730 -0.529
C4H8O2 1,4-Dioxane 7.902 8.430 -0.528
PH3 Phosphine 3.710 4.237 -0.526
PH3 Phosphine 3.710 4.237 -0.526
C3H7OC3H7 di-n-propyl ether 11.695 12.219 -0.524
C5H9N Propanenitrile, 2,2-dimethyl- 9.077 9.591 -0.513
CH3CH(CH3)CH3 Isobutane 7.504 8.009 -0.506
CH3CH(CH3)CH3 Isobutane 7.504 8.009 -0.506
FCN Cyanogen fluoride 2.059 2.550 -0.491
CH3F Methyl fluoride 2.054 2.540 -0.486
CH3F Methyl fluoride 2.054 2.540 -0.486
C8H18 Octane 14.756 15.239 -0.483
C3H7OH 1-Propanol 6.190 6.670 -0.480
C7H16 heptane 12.919 13.371 -0.452
C2H5SC2H5 Diethyl sulfide 10.097 10.549 -0.452
C2H6 Ethane 3.792 4.226 -0.434
C3H7OC3H7 di-n-propyl ether 11.799 12.219 -0.420
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CO Carbon monoxide 1.543 1.953 -0.410
CH3CHOHCH3 Isopropyl alcohol 6.274 6.670 -0.396
HF Hydrogen fluoride 0.416 0.800 -0.385
HF Hydrogen fluoride 0.416 0.800 -0.385
C3H2N2 Malononitrile 5.425 5.790 -0.365
C2H6 Ethane 3.876 4.226 -0.350
CH4 Methane 2.101 2.448 -0.347
CH4 Methane 2.102 2.448 -0.346
CH3NHCH3 Dimethylamine 5.108 5.447 -0.339
HD Deuterium hydride 0.480 0.791 -0.311
H2 Hydrogen diatomic 0.480 0.787 -0.308
H2 Hydrogen diatomic 0.480 0.787 -0.308
D2 Deuterium diatomic 0.480 0.783 -0.303
CH3CHO Acetaldehyde 4.006 4.278 -0.272
C3H8 Propane 5.686 5.921 -0.236
C12H10 biphenyl 19.520 19.640 -0.120
H2+ Hydrogen cation 0.360 0.469 -0.110
H2+ Hydrogen cation 0.360 0.469 -0.110
N(CH3)3 Trimethylamine 7.039 7.076 -0.037
C5H8 Spiropentane 8.066 8.049 0.016
C5H12 Butane, 2-methyl- 9.240 8.770 0.470
Be Beryllium atom 6.267 5.600 0.667
Be Beryllium atom 6.267 5.600 0.667
C10H8 Azulene 17.250 15.520 1.730
CaO Calcium monoxide 6.288 2.841 3.448
MgO magnesium oxide 6.449 1.750 4.699