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/6-31G

species name calculated experimental difference
HCCCl Chloroacetylene 3.468    
NaLi lithium sodium 30.754 39.999 -9.246
CHBr3 bromoform 7.069 11.840 -4.771
CH3CHClCH2CH3 Butane, 2-chloro- 7.904 12.499 -4.596
C16H10 Pyrene 25.252 29.720 -4.468
CSe2 Carbon diselenide 7.130 11.269 -4.140
PBr3 Phosphorus tribromide 10.416 14.380 -3.963
C14H10 Anthracene 22.879 26.700 -3.821
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.901 11.301 -3.400
Br2 Bromine diatomic 3.125 6.431 -3.306
BCl3 Borane, trichloro- 5.752 8.700 -2.948
GeCl4 Germanium Tetrachloride 9.552 12.490 -2.938
CH2ClCHCl2 1,1,2-trichloroethane 7.366 10.260 -2.895
(CH3)3CC(CH3)3 tetramethylbutane 12.752 15.610 -2.857
C10H8 naphthalene 14.579 17.400 -2.821
CH2CHCHCH2 1,3-Butadiene 6.081 8.881 -2.800
C5H12O 1-Pentanol 8.805 11.581 -2.776
CS2 Carbon disulfide 5.977 8.749 -2.772
AsCl3 Arsenous trichloride 8.659 11.370 -2.711
CCl4 Carbon tetrachloride 7.303 10.002 -2.700
CH3CCl3 Ethane, 1,1,1-trichloro- 7.494 10.120 -2.626
CHClCCl2 Trichloroethylene 7.150 9.751 -2.600
CCl3CHO trichloroacetaldehyde 7.923 10.500 -2.577
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.499 8.030 -2.531
CH2Cl2 Methylene chloride 4.150 6.659 -2.509
C9H20 Nonane 14.861 17.370 -2.509
CH3Br methyl bromide 3.124 5.610 -2.486
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.918 8.401 -2.483
C6H4Cl2 1,3-dichlorobenzene 11.275 13.729 -2.455
CHCl3 Chloroform 5.694 8.129 -2.436
C6H5OCH3 Anisole 10.668 13.100 -2.431
C5H11Cl Pentane, 1-chloro- 9.583 12.000 -2.417
BrCN Cyanogen bromide 3.417 5.824 -2.407
C6H5CHCH2 Styrene 12.004 14.409 -2.405
CFCl3 Trichloromonofluoromethane 5.845 8.249 -2.405
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.750 8.150 -2.400
HBr hydrogen bromide 1.232 3.616 -2.384
CH2CHCHCH2 1,3-Butadiene 6.537 8.881 -2.343
H2Se Hydrogen selenide 2.433 4.770 -2.337
C6H5CHO benzaldehyde 10.471 12.800 -2.329
C6H5Cl chlorobenzene 9.577 11.861 -2.283
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.719 8.000 -2.282
CHFCl2 fluorodichloromethane 4.350 6.611 -2.261
CF3Br Bromotrifluoromethane 3.392 5.650 -2.258
C6H15N triethylamine 11.156 13.380 -2.223
CH2CCl2 Ethene, 1,1-dichloro- 5.630 7.830 -2.200
PCl3 Phosphorus trichloride 8.437 10.634 -2.197
CH3CHCl2 Ethane, 1,1-dichloro- 5.968 8.161 -2.192
Cl2 Chlorine diatomic 2.428 4.610 -2.182
Cl2 Chlorine diatomic 2.428 4.610 -2.182
C6H5OH phenol 8.749 10.909 -2.160
C6H5F Fluorobenzene 8.044 10.200 -2.156
C6H5NH2 aniline 9.432 11.581 -2.149
SiCl4 Silane, tetrachloro- 9.183 11.269 -2.086
CCl2O Phosgene 4.719 6.790 -2.071
C5H5N Pyridine 7.435 9.493 -2.058
C5H12 Propane, 2,2-dimethyl- 8.195 10.240 -2.045
C8H18 Octane 13.204 15.239 -2.036
CH3CH2Cl Ethyl chloride 4.580 6.590 -2.010
C4H5N Pyrrole 5.957 7.940 -1.983
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.021 8.000 -1.979
CF2Cl2 difluorodichloromethane 4.393 6.370 -1.977
C6H5CH3 toluene 9.888 11.861 -1.973
C6H12 hex-1-ene 9.681 11.650 -1.970
C6H6 Benzene 7.998 9.959 -1.962
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.559 6.499 -1.940
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.946 9.879 -1.934
CH3SCH3 Dimethyl sulfide 5.642 7.550 -1.908
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.593 6.499 -1.906
C6H10 1-Hexyne 8.997 10.900 -1.903
C2H8N2 Ethylenediamine 5.312 7.200 -1.888
C2H4S Thiirane 5.045 6.910 -1.865
C6H4O2 parabenzoquinone 9.365 11.229 -1.864
CH2ClCH2OH 2-Chloroethanol 5.057 6.880 -1.823
C7H16 heptane 11.552 13.371 -1.819
C4H4O Furan 5.417 7.230 -1.813
CH3CH2SH ethanethiol 5.601 7.380 -1.779
CH3CH2SH ethanethiol 5.636 7.380 -1.743
C6H10O cyclohexanone 9.325 11.061 -1.736
CH2CHCH2CH2CH3 1-pentene 7.918 9.650 -1.732
C5H10 2-Pentene, (E)- 8.112 9.839 -1.728
C6H14 Hexane 9.908 11.630 -1.722
C5H10O 3-Pentanone 8.220 9.930 -1.710
C12H10 biphenyl 17.949 19.640 -1.692
CH3CH(NH2)CH3 2-Propanamine 6.086 7.769 -1.684
C6H5NO2 Nitrobenzene 10.578 12.259 -1.681
C3H7OC3H7 di-n-propyl ether 10.549 12.219 -1.670
C4H4S Thiophene 7.343 9.010 -1.666
C5H12O Propane, 1-ethoxy- 9.015 10.680 -1.665
C5H10O 2-Pentanone 8.274 9.930 -1.656
CH2CHCH2CH2CH3 1-pentene 8.015 9.650 -1.635
Si2H6 disilane 7.778 9.410 -1.631
CF3Cl Methane, chlorotrifluoro- 3.025 4.650 -1.625
C5H10 Cyclopentane 7.557 9.170 -1.613
C5H8O Cyclopentanone 7.640 9.250 -1.610
C5H12 Pentane 8.273 9.879 -1.606
CH3Cl Methyl chloride 2.811 4.416 -1.605
C4H2 Diacetylene 5.221 6.811 -1.589
C4H2 Diacetylene 5.221 6.811 -1.589
C3H7OC3H7 di-n-propyl ether 10.644 12.219 -1.576
CH3CCH propyne 3.978 5.550 -1.572
C4H10O Methyl propyl ether 7.296 8.860 -1.564
CH2FCl fluorochloromethane 2.969 4.509 -1.540
CH3COCH2CH3 2-Butanone 6.651 8.190 -1.540
OCS Carbonyl sulfide 3.556 5.090 -1.534
C4H6O2 2,3-Butanedione 6.678 8.201 -1.522
C4H6O2 2,3-Butanedione 6.679 8.201 -1.522
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.377 7.880 -1.504
H2S Hydrogen sulfide 2.129 3.631 -1.502
H2S Hydrogen sulfide 2.129 3.631 -1.501
C4H6O2 2,3-Butanedione 6.704 8.201 -1.497
C6H5CN phenyl cyanide 10.495 11.981 -1.485
HCl Hydrogen chloride 1.030 2.515 -1.485
CH2CHCH2CH3 1-Butene 6.349 7.830 -1.481
CHOCH2CH2CH3 Butanal 6.720 8.180 -1.460
C3H8O3 1,2,3-Propanetriol 6.420 7.860 -1.440
CH3CCCH3 2-Butyne 6.044 7.480 -1.437
C4H10O 2-Butanol, (.+/-.)- 7.134 8.570 -1.435
CH3CH2COOH Propanoic Acid 5.525 6.960 -1.435
CH3CH2NH2 Ethylamine 4.441 5.870 -1.429
N2H4 Hydrazine 2.043 3.460 -1.417
CHOCHCHCH3 2-Butenal 7.086 8.500 -1.413
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.637 8.049 -1.412
CH3CH2CH2CH3 Butane 6.609 8.020 -1.411
C2H2 Acetylene 2.079 3.487 -1.408
C3H7NO dimethylformamide 6.406 7.809 -1.403
C3H7NO dimethylformamide 6.406 7.809 -1.403
C2H5SC2H5 Diethyl sulfide 9.148 10.549 -1.401
CH2CO Ketene 2.999 4.400 -1.401
CHF2Cl difluorochloromethane 3.042 4.440 -1.398
C4H10O 1-Butanol 7.176 8.570 -1.394
CH2CHCHO Acrolein 4.992 6.379 -1.387
C4H4O2 2-Oxetanone, 4-methylene- 6.617 8.000 -1.383
CH3CH(CH3)CH3 Isobutane 6.638 8.009 -1.371
C5H9N Propanenitrile, 2,2-dimethyl- 8.220 9.591 -1.371
CH3CH2CH2CH3 Butane 6.655 8.020 -1.365
C4H10O Ethoxy ethane 7.396 8.730 -1.334
CH3CHCHCH3 2-Butene, (E)- 6.552 7.880 -1.328
C4H8O2 Ethyl acetate 7.302 8.620 -1.318
C2H6O2 1,2-Ethanediol 4.398 5.710 -1.312
PF3 Phosphorus trifluoride 3.103 4.414 -1.311
C4H8O Furan, tetrahydro- 6.576 7.880 -1.305
C3H5Cl 1-Propene, 3-chloro- 6.098 7.400 -1.303
CH2CHCH3 Propene 4.690 5.990 -1.299
CH3SOCH3 Dimethyl sulfoxide 6.680 7.969 -1.289
O3 Ozone 1.812 3.079 -1.267
C2H4 Ethylene 2.926 4.188 -1.262
C3H6 Cyclopropane 4.385 5.640 -1.255
CH3CH2CHO Propanal 5.110 6.350 -1.240
CH3CONH2 Acetamide 4.446 5.670 -1.224
C4H5N (E)-2-Butenenitrile 6.990 8.201 -1.210
SiH4 Silane 3.573 4.777 -1.205
SiH4 Silane 3.574 4.777 -1.203
CH2CCH2 allene 4.492 5.690 -1.198
CH3COOCH3 methyl acetate 5.620 6.811 -1.191
HCOOC2H5 Ethyl formate 5.696 6.880 -1.184
C4H8O2 1,4-Dioxane 7.250 8.430 -1.180
CH3COOH Acetic acid 3.972 5.149 -1.177
C2N2 Cyanogen 3.843 5.015 -1.171
C2N2 Cyanogen 3.844 5.015 -1.171
CH3COCH3 Acetone 5.100 6.270 -1.169
C3H7ONO Propyl nitrite 7.341 8.500 -1.159
NH3 Ammonia 0.952 2.103 -1.151
NH3 Ammonia 0.952 2.103 -1.151
CH3NO2 Methane, nitro- 3.661 4.800 -1.139
CH3CH2OH Ethanol 3.980 5.112 -1.132
CHONH2 formamide 2.961 4.080 -1.118
CHONH2 formamide 2.962 4.080 -1.117
CHONH2 formamide 2.963 4.080 -1.117
CH3OCH3 Dimethyl ether 4.043 5.160 -1.117
C3H7OH 1-Propanol 5.559 6.670 -1.111
CH3CF3 Ethane, 1,1,1-trifluoro- 3.302 4.400 -1.098
CH3CHOHCH3 Isopropyl alcohol 5.577 6.670 -1.093
C3H6O3 1,3,5-Trioxane 5.944 7.020 -1.076
C3H7ONO Propyl nitrite 7.440 8.500 -1.060
GeF4 Germanium tetrafluoride 2.995 4.050 -1.055
NO2 Nitrogen dioxide 1.858 2.910 -1.052
NO2 Nitrogen dioxide 1.859 2.910 -1.052
CH3OCHO methyl formate 4.005 5.050 -1.045
PH3 Phosphine 3.194 4.237 -1.042
C2H6O2S Dimethyl sulfone 7.383 8.401 -1.017
SeF6 Selenium hexafluoride 4.306 5.320 -1.014
C2H4O Ethylene oxide 3.421 4.431 -1.010
CF4 Carbon tetrafluoride 1.816 2.824 -1.008
CH3NH2 methyl amine 2.756 3.754 -0.997
CH3NH2 methyl amine 2.757 3.754 -0.996
CHF3 Methane, trifluoro- 1.835 2.801 -0.966
N2O Nitrous oxide 2.070 2.998 -0.928
N2O Nitrous oxide 2.070 2.998 -0.928
CH2F2 Methane, difluoro- 1.842 2.761 -0.918
NF3 Nitrogen trifluoride 1.923 2.810 -0.887
HCN Hydrogen cyanide 1.711 2.593 -0.882
HCOOH Formic acid 2.437 3.319 -0.882
HCN Hydrogen cyanide 1.712 2.593 -0.882
C2H6 Ethane 3.345 4.226 -0.881
CH3NHCH3 Dimethylamine 4.567 5.447 -0.880
C3H8 Propane 5.046 5.921 -0.875
CH3OH Methyl alcohol 2.339 3.210 -0.870
CH3OH Methyl alcohol 2.340 3.210 -0.870
BF3 Borane, trifluoro- 1.570 2.420 -0.850
CH3CN Acetonitrile 3.430 4.280 -0.849
H2CO Formaldehyde 1.938 2.770 -0.832
H2O Water 0.685 1.501 -0.816
H2O Water 0.686 1.501 -0.815
C5H8 Spiropentane 7.255 8.049 -0.794
N(CH3)3 Trimethylamine 6.289 7.076 -0.787
C2H6 Ethane 3.440 4.226 -0.786
SO2 Sulfur dioxide 3.115 3.882 -0.767
C3H2N2 Malononitrile 5.046 5.790 -0.744
CH3CHO Acetaldehyde 3.585 4.278 -0.693
CH3F Methyl fluoride 1.847 2.540 -0.693
CH3F Methyl fluoride 1.847 2.540 -0.693
CO2 Carbon dioxide 1.814 2.507 -0.693
O2 Oxygen diatomic 0.895 1.562 -0.667
O2 Oxygen diatomic 0.895 1.562 -0.667
NO Nitric oxide 1.041 1.698 -0.657
SiF4 Silicon tetrafluoride 2.667 3.319 -0.652
FCN Cyanogen fluoride 1.919 2.550 -0.631
F2 Fluorine diatomic 0.552 1.160 -0.608
F2 Fluorine diatomic 0.552 1.160 -0.608
CH4 Methane 1.843 2.448 -0.605
CH4 Methane 1.843 2.448 -0.605
C5H12 Butane, 2-methyl- 8.217 8.770 -0.553
CO Carbon monoxide 1.403 1.953 -0.551
CO Carbon monoxide 1.403 1.953 -0.550
HF Hydrogen fluoride 0.292 0.800 -0.509
HF Hydrogen fluoride 0.292 0.800 -0.509
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
Ne Neon atom 0.035 0.381 -0.346
PF5 Phosphorus pentafluoride 3.370 3.650 -0.280
Be Beryllium atom 5.358 5.600 -0.242
Be Beryllium atom 5.358 5.600 -0.242
SF6 Sulfur Hexafluoride 4.355 4.490 -0.135
C10H8 Azulene 15.910 15.520 0.390
MgO magnesium oxide 6.376 1.750 4.626
CaO Calcium monoxide 11.676 2.841 8.836