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/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.624    
NaLi lithium sodium 31.224 39.999 -8.776
CH3CHClCH2CH3 Butane, 2-chloro- 9.382 12.499 -3.117
CSe2 Carbon diselenide 9.143 11.269 -2.127
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.309 11.301 -1.992
CS2 Carbon disulfide 6.925 8.749 -1.824
PBr3 Phosphorus tribromide 12.749 14.380 -1.631
PCl3 Phosphorus trichloride 9.010 10.634 -1.624
BCl3 Borane, trichloro- 7.126 8.700 -1.574
AsCl3 Arsenous trichloride 9.848 11.370 -1.522
Cl2 Chlorine diatomic 3.145 4.610 -1.465
Cl2 Chlorine diatomic 3.145 4.610 -1.465
C5H12O 1-Pentanol 10.146 11.581 -1.435
CH2Cl2 Methylene chloride 5.315 6.659 -1.345
CHBr3 bromoform 10.509 11.840 -1.331
GeCl4 Germanium Tetrachloride 11.165 12.490 -1.326
SiCl4 Silane, tetrachloro- 10.037 11.269 -1.232
CH2CHCHCH2 1,3-Butadiene 7.657 8.881 -1.224
H2Se Hydrogen selenide 3.560 4.770 -1.210
Br2 Bromine diatomic 5.265 6.431 -1.167
CH3Br methyl bromide 4.530 5.610 -1.080
CH2ClCHCl2 1,1,2-trichloroethane 9.193 10.260 -1.068
CH3CH2Cl Ethyl chloride 5.549 6.590 -1.041
HBr hydrogen bromide 2.584 3.616 -1.032
C2H4S Thiirane 5.934 6.910 -0.976
BrCN Cyanogen bromide 4.852 5.824 -0.972
CHFCl2 fluorodichloromethane 5.649 6.611 -0.962
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.078 8.030 -0.952
H2S Hydrogen sulfide 2.688 3.631 -0.942
H2S Hydrogen sulfide 2.688 3.631 -0.942
CH3Cl Methyl chloride 3.489 4.416 -0.927
CCl2O Phosgene 5.876 6.790 -0.914
HCl Hydrogen chloride 1.611 2.515 -0.903
HCl Hydrogen chloride 1.611 2.515 -0.903
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.608 6.499 -0.891
CH3SCH3 Dimethyl sulfide 6.664 7.550 -0.886
Si2H6 disilane 8.539 9.410 -0.871
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.287 8.150 -0.863
SiH4 Silane 3.930 4.777 -0.848
SiH4 Silane 3.930 4.777 -0.848
OCS Carbonyl sulfide 4.249 5.090 -0.841
CHCl3 Chloroform 7.298 8.129 -0.831
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.691 6.499 -0.808
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.194 8.000 -0.807
CCl4 Carbon tetrachloride 9.196 10.002 -0.806
(CH3)3CC(CH3)3 tetramethylbutane 14.817 15.610 -0.792
CH3CCl3 Ethane, 1,1,1-trichloro- 9.327 10.120 -0.792
C5H11Cl Pentane, 1-chloro- 11.214 12.000 -0.786
CFCl3 Trichloromonofluoromethane 7.474 8.249 -0.775
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.645 8.401 -0.756
CH3CHCl2 Ethane, 1,1-dichloro- 7.428 8.161 -0.732
CH3CH2SH ethanethiol 6.648 7.380 -0.731
CHClCCl2 Trichloroethylene 9.029 9.751 -0.722
CCl3CHO trichloroacetaldehyde 9.782 10.500 -0.719
CH2CHCHCH2 1,3-Butadiene 8.185 8.881 -0.696
CH2FCl fluorochloromethane 3.815 4.509 -0.695
CH2CCl2 Ethene, 1,1-dichloro- 7.149 7.830 -0.681
CH2ClCH2OH 2-Chloroethanol 6.200 6.880 -0.681
PH3 Phosphine 3.564 4.237 -0.673
PH3 Phosphine 3.564 4.237 -0.673
PF3 Phosphorus trifluoride 3.748 4.414 -0.666
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.344 8.000 -0.657
CH3CH2SH ethanethiol 6.781 7.380 -0.598
CH3CCH propyne 4.954 5.550 -0.596
C2H2 Acetylene 2.891 3.487 -0.595
CF2Cl2 difluorodichloromethane 5.779 6.370 -0.592
O3 Ozone 2.493 3.079 -0.586
C5H12 Propane, 2,2-dimethyl- 9.658 10.240 -0.582
CH2CO Ketene 3.857 4.400 -0.543
C2H6O2S Dimethyl sulfone 7.892 8.401 -0.509
CF3Br Bromotrifluoromethane 5.165 5.650 -0.485
C3H6 Cyclopropane 5.157 5.640 -0.483
CF3Cl Methane, chlorotrifluoro- 4.170 4.650 -0.480
C2H4 Ethylene 3.708 4.188 -0.480
C2H4 Ethylene 3.708 4.188 -0.480
C2H4O Ethylene oxide 3.973 4.431 -0.458
C5H10 Cyclopentane 8.721 9.170 -0.449
CH3CH2OH Ethanol 4.672 5.112 -0.440
CH3OCH3 Dimethyl ether 4.724 5.160 -0.436
C2H6O2 1,2-Ethanediol 5.275 5.710 -0.435
N2H4 Hydrazine 3.026 3.460 -0.434
C2N2 Cyanogen 4.584 5.015 -0.431
C2N2 Cyanogen 4.584 5.015 -0.431
CH3CH2CH2CH3 Butane 7.600 8.020 -0.420
C4H10O Methyl propyl ether 8.442 8.860 -0.418
H2O Water 1.083 1.501 -0.418
H2O Water 1.083 1.501 -0.418
NH2CH2CH2CH3 1-Propanamine 7.283 7.700 -0.417
NH3 Ammonia 1.690 2.103 -0.413
NH3 Ammonia 1.690 2.103 -0.413
HCN Hydrogen cyanide 2.181 2.593 -0.412
HCN Hydrogen cyanide 2.181 2.593 -0.412
H2CO Formaldehyde 2.362 2.770 -0.407
C9H20 Nonane 16.966 17.370 -0.405
CH3OH Methyl alcohol 2.810 3.210 -0.400
CH3OH Methyl alcohol 2.810 3.210 -0.399
C2H6 Ethane 3.831 4.226 -0.396
HD Deuterium hydride 0.396 0.791 -0.395
C5H12 Pentane 9.488 9.879 -0.392
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
N2O Nitrous oxide 2.607 2.998 -0.390
N2O Nitrous oxide 2.607 2.998 -0.390
D2 Deuterium diatomic 0.396 0.783 -0.387
NO2 Nitrogen dioxide 2.524 2.910 -0.386
NO2 Nitrogen dioxide 2.524 2.910 -0.386
CH3CH2CH2CH3 Butane 7.639 8.020 -0.381
CH3CH(NH2)CH3 2-Propanamine 7.389 7.769 -0.380
C5H12O Propane, 1-ethoxy- 10.302 10.680 -0.378
CH3CH2NH2 Ethylamine 5.494 5.870 -0.376
C5H10 2-Pentene, (E)- 9.467 9.839 -0.372
CHF2Cl difluorochloromethane 4.072 4.440 -0.367
CH4 Methane 2.103 2.448 -0.345
CH4 Methane 2.103 2.448 -0.345
C5H10O 3-Pentanone 9.591 9.930 -0.339
CH2F2 Methane, difluoro- 2.423 2.761 -0.338
CH3CCCH3 2-Butyne 7.143 7.480 -0.337
C5H5N Pyridine 9.169 9.493 -0.324
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.558 9.879 -0.321
CH3CH2COOH Propanoic Acid 6.640 6.960 -0.321
C2H6 Ethane 3.907 4.226 -0.319
CH3COCH2CH3 2-Butanone 7.876 8.190 -0.314
SO2 Sulfur dioxide 3.577 3.882 -0.306
CH3F Methyl fluoride 2.240 2.540 -0.300
CH3F Methyl fluoride 2.240 2.540 -0.300
C4H4O Furan 6.932 7.230 -0.298
CH3NH2 methyl amine 3.464 3.754 -0.289
CH3NH2 methyl amine 3.464 3.754 -0.289
C5H8O Cyclopentanone 8.961 9.250 -0.288
C6H14 Hexane 11.350 11.630 -0.280
C4H8O Furan, tetrahydro- 7.601 7.880 -0.280
C2H8N2 Ethylenediamine 6.921 7.200 -0.280
C4H10O 1-Butanol 8.294 8.570 -0.276
CH3CH(CH3)CH3 Isobutane 7.738 8.009 -0.271
CH3CH(CH3)CH3 Isobutane 7.738 8.009 -0.271
CHOCH2CH2CH3 Butanal 7.910 8.180 -0.269
O2 Oxygen diatomic 1.294 1.562 -0.268
O2 Oxygen diatomic 1.294 1.562 -0.268
CH3CH2CHO Propanal 6.090 6.350 -0.260
CH3COOH Acetic acid 4.895 5.149 -0.255
CH2CHCH3 Propene 5.738 5.990 -0.252
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.631 7.880 -0.249
CH3NO2 Methane, nitro- 4.554 4.800 -0.246
C4H10O Ethoxy ethane 8.487 8.730 -0.243
CO2 Carbon dioxide 2.267 2.507 -0.240
CO2 Carbon dioxide 2.267 2.507 -0.240
NO Nitric oxide 1.465 1.698 -0.234
NO Nitric oxide 1.465 1.698 -0.234
C6H10O cyclohexanone 10.830 11.061 -0.231
C3H7NO dimethylformamide 7.579 7.809 -0.230
C3H7NO dimethylformamide 7.579 7.809 -0.230
CH3SOCH3 Dimethyl sulfoxide 7.741 7.969 -0.228
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.826 8.049 -0.223
C6H5F Fluorobenzene 9.979 10.200 -0.221
BF3 Borane, trifluoro- 2.204 2.420 -0.216
C6H5OCH3 Anisole 12.885 13.100 -0.215
CH2CHCH2CH2CH3 1-pentene 9.436 9.650 -0.213
C3H7OH 1-Propanol 6.459 6.670 -0.211
HF Hydrogen fluoride 0.596 0.800 -0.204
HF Hydrogen fluoride 0.596 0.800 -0.204
CH3OCHO methyl formate 4.848 5.050 -0.202
CH3CN Acetonitrile 4.085 4.280 -0.194
CHF3 Methane, trifluoro- 2.612 2.801 -0.188
C6H12 hex-1-ene 11.463 11.650 -0.187
C5H10O 2-Pentanone 9.744 9.930 -0.186
HCOOC2H5 Ethyl formate 6.699 6.880 -0.181
NF3 Nitrogen trifluoride 2.630 2.810 -0.179
C6H10 1-Hexyne 10.726 10.900 -0.174
F2 Fluorine diatomic 0.990 1.160 -0.170
F2 Fluorine diatomic 0.990 1.160 -0.170
CH2CHCHO Acrolein 6.210 6.379 -0.170
C4H2 Diacetylene 6.644 6.811 -0.166
C4H2 Diacetylene 6.644 6.811 -0.166
HCOOH Formic acid 3.159 3.319 -0.160
C4H6O2 2,3-Butanedione 8.045 8.201 -0.156
CH3COOCH3 methyl acetate 6.655 6.811 -0.156
C7H16 heptane 13.217 13.371 -0.154
CH3CHCHCH3 2-Butene, (E)- 7.728 7.880 -0.153
CHONH2 formamide 3.927 4.080 -0.152
CHONH2 formamide 3.928 4.080 -0.152
CHONH2 formamide 3.928 4.080 -0.152
C8H18 Octane 15.088 15.239 -0.151
CH2CHCH2CH3 1-Butene 7.679 7.830 -0.151
C4H5N Pyrrole 7.789 7.940 -0.151
C4H10O 2-Butanol, (.+/-.)- 8.419 8.570 -0.150
C6H15N triethylamine 13.241 13.380 -0.139
C16H10 Pyrene 29.585 29.720 -0.135
CO Carbon monoxide 1.820 1.953 -0.133
CO Carbon monoxide 1.820 1.953 -0.133
H2+ Hydrogen cation 0.341 0.469 -0.129
H2+ Hydrogen cation 0.341 0.469 -0.129
CH3COCH3 Acetone 6.143 6.270 -0.127
CH2CCH2 allene 5.563 5.690 -0.127
C3H8 Propane 5.795 5.921 -0.127
CH3CF3 Ethane, 1,1,1-trifluoro- 4.275 4.400 -0.124
CF4 Carbon tetrafluoride 2.701 2.824 -0.123
C6H5CHO benzaldehyde 12.678 12.800 -0.122
N2 Nitrogen diatomic 1.589 1.710 -0.122
N2 Nitrogen diatomic 1.589 1.710 -0.122
N2 Nitrogen diatomic 1.589 1.710 -0.122
FCN Cyanogen fluoride 2.438 2.550 -0.112
C4H8O2 Ethyl acetate 8.509 8.620 -0.111
C3H7OC3H7 di-n-propyl ether 12.115 12.219 -0.104
C6H5OH phenol 10.811 10.909 -0.099
C3H7OC3H7 di-n-propyl ether 12.133 12.219 -0.086
CH2CHCH2CH2CH3 1-pentene 9.574 9.650 -0.076
C4H4O2 2-Oxetanone, 4-methylene- 7.929 8.000 -0.071
SiF4 Silicon tetrafluoride 3.249 3.319 -0.071
SeF6 Selenium hexafluoride 5.272 5.320 -0.048
C3H8O3 1,2,3-Propanetriol 7.817 7.860 -0.043
GeF4 Germanium tetrafluoride 4.016 4.050 -0.034
CH3CHOHCH3 Isopropyl alcohol 6.637 6.670 -0.033
C6H6 Benzene 9.938 9.959 -0.021
CHOCHCHCH3 2-Butenal 8.480 8.500 -0.019
CH3CONH2 Acetamide 5.652 5.670 -0.018
CH3NHCH3 Dimethylamine 5.439 5.447 -0.009
C3H7ONO Propyl nitrite 8.497 8.500 -0.003
SF6 Sulfur Hexafluoride 4.488 4.490 -0.002
C6H5Cl chlorobenzene 11.884 11.861 0.024
C2H5SC2H5 Diethyl sulfide 10.574 10.549 0.025
C4H8O2 1,4-Dioxane 8.479 8.430 0.048
C3H7ONO Propyl nitrite 8.551 8.500 0.051
C4H4S Thiophene 9.073 9.010 0.064
CH3CHO Acetaldehyde 4.371 4.278 0.093
C4H5N (E)-2-Butenenitrile 8.306 8.201 0.106
C5H9N Propanenitrile, 2,2-dimethyl- 9.706 9.591 0.115
C3H6O3 1,3,5-Trioxane 7.171 7.020 0.151
C10H8 naphthalene 17.551 17.400 0.151
C3H5Cl 1-Propene, 3-chloro- 7.552 7.400 0.151
C6H5CH3 toluene 12.012 11.861 0.151
C6H4O2 parabenzoquinone 11.384 11.229 0.155
PF5 Phosphorus pentafluoride 3.827 3.650 0.177
C6H4Cl2 1,3-dichlorobenzene 13.949 13.729 0.220
C6H5CHCH2 Styrene 14.631 14.409 0.222
C14H10 Anthracene 26.940 26.700 0.240
C6H5NH2 aniline 11.855 11.581 0.274
C3H2N2 Malononitrile 6.083 5.790 0.293
N(CH3)3 Trimethylamine 7.530 7.076 0.455
C6H5NO2 Nitrobenzene 12.774 12.259 0.515
C5H8 Spiropentane 8.593 8.049 0.544
C6H5CN phenyl cyanide 12.671 11.981 0.690
C5H12 Butane, 2-methyl- 9.528 8.770 0.758
Be Beryllium atom 6.397 5.600 0.797
Be Beryllium atom 6.397 5.600 0.797
C12H10 biphenyl 21.549 19.640 1.908
C10H8 Azulene 19.090 15.520 3.570
MgO magnesium oxide 7.060 1.750 5.309
CaO Calcium monoxide 11.334 2.841 8.493