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/cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 4.768    
NaLi lithium sodium 31.231 39.999 -8.769
CH3CHClCH2CH3 Butane, 2-chloro- 9.479 12.499 -3.020
CSe2 Carbon diselenide 9.251 11.269 -2.018
PBr3 Phosphorus tribromide 12.437 14.380 -1.943
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.496 11.301 -1.804
CHBr3 bromoform 10.071 11.840 -1.769
CS2 Carbon disulfide 6.981 8.749 -1.767
PCl3 Phosphorus trichloride 8.948 10.634 -1.686
CH2CHCHCH2 1,3-Butadiene 7.272 8.881 -1.609
AsCl3 Arsenous trichloride 9.773 11.370 -1.597
BCl3 Borane, trichloro- 7.314 8.700 -1.385
C16H10 Pyrene 28.372 29.720 -1.348
CH2Cl2 Methylene chloride 5.337 6.659 -1.322
GeCl4 Germanium Tetrachloride 11.225 12.490 -1.265
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Br2 Bromine diatomic 5.184 6.431 -1.247
CH2ClCHCl2 1,1,2-trichloroethane 9.026 10.260 -1.235
C5H12O 1-Pentanol 10.368 11.581 -1.212
CCl3CHO trichloroacetaldehyde 9.345 10.500 -1.155
CCl4 Carbon tetrachloride 8.856 10.002 -1.147
CHFCl2 fluorodichloromethane 5.465 6.611 -1.145
BrCN Cyanogen bromide 4.713 5.824 -1.110
CH2CHCHCH2 1,3-Butadiene 7.776 8.881 -1.104
CCl2O Phosgene 5.687 6.790 -1.103
H2Se Hydrogen selenide 3.678 4.770 -1.093
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.310 8.401 -1.091
CFCl3 Trichloromonofluoromethane 7.160 8.249 -1.089
CH3Br methyl bromide 4.556 5.610 -1.054
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.981 8.030 -1.049
PF3 Phosphorus trifluoride 3.377 4.414 -1.038
CHCl3 Chloroform 7.093 8.129 -1.037
CH3CCl3 Ethane, 1,1,1-trichloro- 9.086 10.120 -1.033
C2H4S Thiirane 5.889 6.910 -1.020
HBr hydrogen bromide 2.601 3.616 -1.015
O3 Ozone 2.078 3.079 -1.001
SiCl4 Silane, tetrachloro- 10.278 11.269 -0.991
CH3CH2Cl Ethyl chloride 5.686 6.590 -0.904
CF3Br Bromotrifluoromethane 4.767 5.650 -0.884
CF2Cl2 difluorodichloromethane 5.490 6.370 -0.881
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.274 8.150 -0.876
C14H10 Anthracene 25.826 26.700 -0.874
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.628 6.499 -0.871
OCS Carbonyl sulfide 4.225 5.090 -0.865
C2H6O2S Dimethyl sulfone 7.576 8.401 -0.824
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.678 6.499 -0.821
CHClCCl2 Trichloroethylene 8.935 9.751 -0.816
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.188 8.000 -0.813
CH3CHCl2 Ethane, 1,1-dichloro- 7.358 8.161 -0.803
CH3SCH3 Dimethyl sulfide 6.750 7.550 -0.800
H2S Hydrogen sulfide 2.842 3.631 -0.789
H2S Hydrogen sulfide 2.842 3.631 -0.789
CF3Cl Methane, chlorotrifluoro- 3.879 4.650 -0.771
C5H5N Pyridine 8.736 9.493 -0.757
CH2CCl2 Ethene, 1,1-dichloro- 7.077 7.830 -0.753
C6H5CHO benzaldehyde 12.063 12.800 -0.737
(CH3)3CC(CH3)3 tetramethylbutane 14.889 15.610 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
C6H5F Fluorobenzene 9.482 10.200 -0.718
CH3Cl Methyl chloride 3.700 4.416 -0.716
CH2FCl fluorochloromethane 3.804 4.509 -0.705
NO2 Nitrogen dioxide 2.206 2.910 -0.704
NO2 Nitrogen dioxide 2.206 2.910 -0.704
CH2CO Ketene 3.695 4.400 -0.704
SeF6 Selenium hexafluoride 4.616 5.320 -0.704
C4H4O Furan 6.545 7.230 -0.685
C6H5OCH3 Anisole 12.415 13.100 -0.685
C4H5N Pyrrole 7.259 7.940 -0.681
CH3CH2SH ethanethiol 6.700 7.380 -0.680
SO2 Sulfur dioxide 3.220 3.882 -0.663
C10H8 naphthalene 16.738 17.400 -0.662
CH2ClCH2OH 2-Chloroethanol 6.240 6.880 -0.640
C6H5OH phenol 10.272 10.909 -0.637
NF3 Nitrogen trifluoride 2.191 2.810 -0.619
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.394 8.000 -0.606
CH3CH2SH ethanethiol 6.778 7.380 -0.601
N2H4 Hydrazine 2.863 3.460 -0.597
N2O Nitrous oxide 2.411 2.998 -0.587
N2O Nitrous oxide 2.411 2.998 -0.587
C6H4O2 parabenzoquinone 10.644 11.229 -0.586
SF6 Sulfur Hexafluoride 3.905 4.490 -0.585
C2H2 Acetylene 2.907 3.487 -0.580
C5H11Cl Pentane, 1-chloro- 11.427 12.000 -0.573
CH3CCH propyne 4.989 5.550 -0.561
CHF2Cl difluorochloromethane 3.882 4.440 -0.558
C2H4 Ethylene 3.651 4.188 -0.537
C2H4 Ethylene 3.651 4.188 -0.537
C2H8N2 Ethylenediamine 6.664 7.200 -0.536
C6H6 Benzene 9.425 9.959 -0.535
C2N2 Cyanogen 4.494 5.015 -0.521
C2N2 Cyanogen 4.494 5.015 -0.521
CH3NO2 Methane, nitro- 4.283 4.800 -0.516
C5H12 Propane, 2,2-dimethyl- 9.733 10.240 -0.507
C6H5CHCH2 Styrene 13.919 14.409 -0.490
CH2CHCHO Acrolein 5.916 6.379 -0.463
CH3SOCH3 Dimethyl sulfoxide 7.520 7.969 -0.449
O2 Oxygen diatomic 1.113 1.562 -0.449
O2 Oxygen diatomic 1.113 1.562 -0.449
CF4 Carbon tetrafluoride 2.380 2.824 -0.444
C2H4O Ethylene oxide 3.988 4.431 -0.443
C5H8O Cyclopentanone 8.821 9.250 -0.429
GeF4 Germanium tetrafluoride 3.621 4.050 -0.429
CHF3 Methane, trifluoro- 2.372 2.801 -0.429
C4H4O2 2-Oxetanone, 4-methylene- 7.573 8.000 -0.427
C4H4S Thiophene 8.583 9.010 -0.426
CH2F2 Methane, difluoro- 2.335 2.761 -0.426
C3H6 Cyclopropane 5.216 5.640 -0.424
CH3CH2COOH Propanoic Acid 6.540 6.960 -0.420
NH3 Ammonia 1.683 2.103 -0.420
NH3 Ammonia 1.683 2.103 -0.420
H2O Water 1.084 1.501 -0.417
H2O Water 1.084 1.501 -0.417
CH3CH(NH2)CH3 2-Propanamine 7.353 7.769 -0.417
CH3COOH Acetic acid 4.733 5.149 -0.416
C6H5Cl chlorobenzene 11.445 11.861 -0.415
C6H5NH2 aniline 11.169 11.581 -0.412
C2H6O2 1,2-Ethanediol 5.299 5.710 -0.411
NH2CH2CH2CH3 1-Propanamine 7.291 7.700 -0.409
HCN Hydrogen cyanide 2.184 2.593 -0.409
HCN Hydrogen cyanide 2.184 2.593 -0.409
NO Nitric oxide 1.294 1.698 -0.404
NO Nitric oxide 1.294 1.698 -0.404
CHONH2 formamide 3.690 4.080 -0.389
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.491 9.879 -0.389
CHONH2 formamide 3.691 4.080 -0.389
CHONH2 formamide 3.691 4.080 -0.389
CH3CH2NH2 Ethylamine 5.482 5.870 -0.387
F2 Fluorine diatomic 0.775 1.160 -0.385
F2 Fluorine diatomic 0.775 1.160 -0.385
H2CO Formaldehyde 2.386 2.770 -0.383
C6H10O cyclohexanone 10.678 11.061 -0.383
C5H10 Cyclopentane 8.821 9.170 -0.349
HCOOH Formic acid 2.974 3.319 -0.345
C4H6O2 2,3-Butanedione 7.859 8.201 -0.341
CH2CHCH3 Propene 5.662 5.990 -0.328
CH3CH2OH Ethanol 4.785 5.112 -0.327
CO2 Carbon dioxide 2.183 2.507 -0.324
CO2 Carbon dioxide 2.183 2.507 -0.324
CH3COCH2CH3 2-Butanone 7.866 8.190 -0.324
CH3CF3 Ethane, 1,1,1-trifluoro- 4.078 4.400 -0.322
CH3OH Methyl alcohol 2.895 3.210 -0.315
CH3OH Methyl alcohol 2.895 3.210 -0.315
SiF4 Silicon tetrafluoride 3.021 3.319 -0.299
CH3OCHO methyl formate 4.752 5.050 -0.298
BF3 Borane, trifluoro- 2.122 2.420 -0.298
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.757 8.049 -0.292
C6H5CH3 toluene 11.573 11.861 -0.288
C5H10 2-Pentene, (E)- 9.553 9.839 -0.287
CH3OCH3 Dimethyl ether 4.877 5.160 -0.283
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.601 7.880 -0.279
CHOCHCHCH3 2-Butenal 8.224 8.500 -0.276
CH2CHCH2CH2CH3 1-pentene 9.377 9.650 -0.273
CH3CH2CHO Propanal 6.080 6.350 -0.270
C3H7NO dimethylformamide 7.551 7.809 -0.258
C3H7NO dimethylformamide 7.551 7.809 -0.258
C5H10O 3-Pentanone 9.672 9.930 -0.257
C4H8O Furan, tetrahydro- 7.624 7.880 -0.257
C6H5NO2 Nitrobenzene 12.006 12.259 -0.254
CH3CONH2 Acetamide 5.418 5.670 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
HF Hydrogen fluoride 0.552 0.800 -0.248
HF Hydrogen fluoride 0.552 0.800 -0.248
CH3CCCH3 2-Butyne 7.233 7.480 -0.247
CH2CHCH2CH3 1-Butene 7.584 7.830 -0.246
PF5 Phosphorus pentafluoride 3.406 3.650 -0.244
CH2CCH2 allene 5.448 5.690 -0.242
CH3NH2 methyl amine 3.514 3.754 -0.239
CH3NH2 methyl amine 3.514 3.754 -0.239
CHOCH2CH2CH3 Butanal 7.942 8.180 -0.237
C4H10O Methyl propyl ether 8.626 8.860 -0.234
C6H12 hex-1-ene 11.424 11.650 -0.226
CO Carbon monoxide 1.728 1.953 -0.225
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
CH3F Methyl fluoride 2.318 2.540 -0.222
C3H8O3 1,2,3-Propanetriol 7.645 7.860 -0.214
HCOOC2H5 Ethyl formate 6.670 6.880 -0.211
CH3COOCH3 methyl acetate 6.610 6.811 -0.200
CH3COCH3 Acetone 6.071 6.270 -0.199
FCN Cyanogen fluoride 2.353 2.550 -0.197
CH3CH2CH2CH3 Butane 7.832 8.020 -0.188
CH3CN Acetonitrile 4.093 4.280 -0.187
C5H10O 2-Pentanone 9.747 9.930 -0.183
C6H15N triethylamine 13.212 13.380 -0.168
C3H7ONO Propyl nitrite 8.332 8.500 -0.167
C6H4Cl2 1,3-dichlorobenzene 13.565 13.729 -0.164
HD Deuterium hydride 0.638 0.791 -0.152
PH3 Phosphine 4.086 4.237 -0.151
PH3 Phosphine 4.086 4.237 -0.151
CH2CHCH2CH2CH3 1-pentene 9.500 9.650 -0.150
H2 Hydrogen diatomic 0.638 0.787 -0.149
H2 Hydrogen diatomic 0.638 0.787 -0.149
D2 Deuterium diatomic 0.638 0.783 -0.145
C6H10 1-Hexyne 10.775 10.900 -0.126
C4H2 Diacetylene 6.688 6.811 -0.122
C4H2 Diacetylene 6.688 6.811 -0.122
CH3CHCHCH3 2-Butene, (E)- 7.767 7.880 -0.114
CH3CH2CH2CH3 Butane 7.908 8.020 -0.111
CH4 Methane 2.344 2.448 -0.104
C4H5N (E)-2-Butenenitrile 8.097 8.201 -0.104
C3H6O3 1,3,5-Trioxane 6.917 7.020 -0.103
CH4 Methane 2.345 2.448 -0.103
C2H6 Ethane 4.125 4.226 -0.101
C5H12 Pentane 9.779 9.879 -0.100
CH3CH(CH3)CH3 Isobutane 7.912 8.009 -0.097
CH3CH(CH3)CH3 Isobutane 7.912 8.009 -0.097
C4H10O 2-Butanol, (.+/-.)- 8.474 8.570 -0.096
C4H8O2 Ethyl acetate 8.529 8.620 -0.091
C4H10O 1-Butanol 8.484 8.570 -0.085
SiH4 Silane 4.704 4.777 -0.074
SiH4 Silane 4.704 4.777 -0.074
C3H5Cl 1-Propene, 3-chloro- 7.327 7.400 -0.073
C5H12O Propane, 1-ethoxy- 10.608 10.680 -0.072
C3H7ONO Propyl nitrite 8.431 8.500 -0.069
C4H8O2 1,4-Dioxane 8.377 8.430 -0.054
C3H7OH 1-Propanol 6.619 6.670 -0.051
C2H6 Ethane 4.179 4.226 -0.048
H2+ Hydrogen cation 0.437 0.469 -0.032
H2+ Hydrogen cation 0.437 0.469 -0.032
Si2H6 disilane 9.379 9.410 -0.031
C5H9N Propanenitrile, 2,2-dimethyl- 9.566 9.591 -0.025
CH3CHOHCH3 Isopropyl alcohol 6.665 6.670 -0.005
C4H10O Ethoxy ethane 8.739 8.730 0.009
CH3CHO Acetaldehyde 4.320 4.278 0.042
C6H14 Hexane 11.673 11.630 0.044
C9H20 Nonane 17.421 17.370 0.051
C6H5CN phenyl cyanide 12.049 11.981 0.068
CH3NHCH3 Dimethylamine 5.524 5.447 0.077
C3H2N2 Malononitrile 5.895 5.790 0.105
C3H8 Propane 6.046 5.921 0.125
C3H7OC3H7 di-n-propyl ether 12.365 12.219 0.146
C7H16 heptane 13.579 13.371 0.208
C2H5SC2H5 Diethyl sulfide 10.758 10.549 0.209
C8H18 Octane 15.496 15.239 0.257
C3H7OC3H7 di-n-propyl ether 12.483 12.219 0.264
C5H8 Spiropentane 8.472 8.049 0.423
N(CH3)3 Trimethylamine 7.537 7.076 0.461
Be Beryllium atom 6.440 5.600 0.840
Be Beryllium atom 6.440 5.600 0.840
C12H10 biphenyl 20.540 19.640 0.899
C5H12 Butane, 2-methyl- 9.715 8.770 0.945
C10H8 Azulene 18.113 15.520 2.593
MgO magnesium oxide 6.845 1.750 5.095