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 B3LYP/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.789    
NaLi lithium sodium 9.291 39.999 -30.709
C16H10 Pyrene 17.860 29.720 -11.860
C14H10 Anthracene 15.892 26.700 -10.808
TiCl4 Titanium tetrachloride 5.221 15.001 -9.780
C9H20 Nonane 7.677 17.370 -9.694
PBr3 Phosphorus tribromide 5.405 14.380 -8.975
(CH3)3CC(CH3)3 tetramethylbutane 6.640 15.610 -8.970
CH3CHClCH2CH3 Butane, 2-chloro- 3.975 12.499 -8.525
C8H18 Octane 6.797 15.239 -8.442
CHBr3 bromoform 3.726 11.840 -8.114
GeCl4 Germanium Tetrachloride 4.616 12.490 -7.875
C10H8 naphthalene 9.773 17.400 -7.627
C6H15N triethylamine 5.804 13.380 -7.576
C7H16 heptane 5.921 13.371 -7.449
CSe2 Carbon diselenide 3.929 11.269 -7.340
CH2ClCH2CH2CH3 Butane, 1-chloro- 4.033 11.301 -7.267
C5H11Cl Pentane, 1-chloro- 4.918 12.000 -7.082
C5H12O 1-Pentanol 4.673 11.581 -6.907
SiCl4 Silane, tetrachloro- 4.534 11.269 -6.736
C6H5CHCH2 Styrene 7.679 14.409 -6.730
AsCl3 Arsenous trichloride 4.687 11.370 -6.683
C3H7OC3H7 di-n-propyl ether 5.553 12.219 -6.666
C6H4Cl2 1,3-dichlorobenzene 7.075 13.729 -6.654
C6H14 Hexane 5.050 11.630 -6.580
C3H7OC3H7 di-n-propyl ether 5.647 12.219 -6.573
C6H12 hex-1-ene 5.164 11.650 -6.487
CH2ClCHCl2 1,1,2-trichloroethane 3.779 10.260 -6.481
PCl3 Phosphorus trichloride 4.285 10.634 -6.349
CCl3CHO trichloroacetaldehyde 4.303 10.500 -6.197
CH3CCl3 Ethane, 1,1,1-trichloro- 3.928 10.120 -6.192
C6H5OCH3 Anisole 6.914 13.100 -6.186
Si2H6 disilane 3.287 9.410 -6.123
C5H12 Propane, 2,2-dimethyl- 4.125 10.240 -6.115
C6H5CHO benzaldehyde 6.686 12.800 -6.114
C6H10 1-Hexyne 4.787 10.900 -6.113
CCl4 Carbon tetrachloride 3.962 10.002 -6.041
C2H5SC2H5 Diethyl sulfide 4.566 10.549 -5.983
CS2 Carbon disulfide 2.815 8.749 -5.934
C5H12O Propane, 1-ethoxy- 4.765 10.680 -5.915
C6H10O cyclohexanone 5.161 11.061 -5.899
BCl3 Borane, trichloro- 2.819 8.700 -5.881
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 4.003 9.879 -5.877
C6H5Cl chlorobenzene 6.017 11.861 -5.843
C6H5CH3 toluene 6.099 11.861 -5.761
CHClCCl2 Trichloroethylene 4.032 9.751 -5.719
C5H12 Pentane 4.183 9.879 -5.697
C5H11N Piperidine 4.728 10.320 -5.591
C5H11N Piperidine 4.744 10.320 -5.575
C5H10O 3-Pentanone 4.418 9.930 -5.512
C5H10 2-Pentene, (E)- 4.334 9.839 -5.505
CH2CHCH2CH2CH3 1-pentene 4.210 9.650 -5.440
C6H5NH2 aniline 6.194 11.581 -5.386
CH2CHCH2CH2CH3 1-pentene 4.280 9.650 -5.370
CH2CHCHCH2 1,3-Butadiene 3.562 8.881 -5.318
C6H5NO2 Nitrobenzene 6.972 12.259 -5.287
C5H10 Cyclopentane 3.970 9.170 -5.199
C6H5CN phenyl cyanide 6.790 11.981 -5.191
C5H9N Propanenitrile, 2,2-dimethyl- 4.432 9.591 -5.159
CHCl3 Chloroform 2.988 8.129 -5.142
CH3CHCl2 Ethane, 1,1-dichloro- 3.033 8.161 -5.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.877 8.000 -5.124
C6H5OH phenol 5.792 10.909 -5.117
C6H4O2 parabenzoquinone 6.175 11.229 -5.055
C4H10O Methyl propyl ether 3.835 8.860 -5.025
CH2CHCHCH2 1,3-Butadiene 3.858 8.881 -5.023
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.391 8.401 -5.009
C5H8O Cyclopentanone 4.249 9.250 -5.001
CH2ClCH2Cl Ethane, 1,2-dichloro- 3.016 8.000 -4.985
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 3.046 8.030 -4.984
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.188 8.150 -4.963
CFCl3 Trichloromonofluoromethane 3.315 8.249 -4.934
C6H6 Benzene 5.044 9.959 -4.915
C4H4S Thiophene 4.095 9.010 -4.914
C6H5F Fluorobenzene 5.323 10.200 -4.877
C4H10O Ethoxy ethane 3.889 8.730 -4.840
CH3SCH3 Dimethyl sulfide 2.722 7.550 -4.828
C4H10O 2-Butanol, (.+/-.)- 3.752 8.570 -4.817
Br2 Bromine diatomic 1.644 6.431 -4.787
C5H5N Pyridine 4.710 9.493 -4.783
C4H10O 1-Butanol 3.806 8.570 -4.763
CH2CCl2 Ethene, 1,1-dichloro- 3.099 7.830 -4.731
CH3CH2SH ethanethiol 2.652 7.380 -4.728
CH3CH2CH2CH3 Butane 3.302 8.020 -4.717
CH3CH2SH ethanethiol 2.666 7.380 -4.714
CH3CH(CH3)CH3 Isobutane 3.303 8.009 -4.706
CH3CH(CH3)CH3 Isobutane 3.303 8.009 -4.706
CH3CH2CH2CH3 Butane 3.324 8.020 -4.695
CHOCH2CH2CH3 Butanal 3.528 8.180 -4.652
CH3COCH2CH3 2-Butanone 3.555 8.190 -4.635
C5H12 Butane, 2-methyl- 4.145 8.770 -4.624
CH3CH(NH2)CH3 2-Propanamine 3.165 7.769 -4.604
CH2Cl2 Methylene chloride 2.107 6.659 -4.552
NH2CH2CH2CH3 1-Propanamine 3.185 7.700 -4.514
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.405 7.880 -4.476
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.578 8.049 -4.471
C4H8O2 Ethyl acetate 4.166 8.620 -4.454
CHOCHCHCH3 2-Butenal 4.047 8.500 -4.453
C2H4S Thiirane 2.467 6.910 -4.443
CH2CHCH2CH3 1-Butene 3.393 7.830 -4.437
C3H7ONO Propyl nitrite 4.103 8.500 -4.397
CH3CHCHCH3 2-Butene, (E)- 3.508 7.880 -4.372
C10H8 Azulene 11.162 15.520 -4.358
C4H6O2 2,3-Butanedione 3.845 8.201 -4.356
C4H6O2 2,3-Butanedione 3.845 8.201 -4.356
C4H6O2 2,3-Butanedione 3.848 8.201 -4.353
CH3CH2Cl Ethyl chloride 2.263 6.590 -4.326
C4H8O2 1,4-Dioxane 4.112 8.430 -4.319
C4H8O Furan, tetrahydro- 3.573 7.880 -4.307
C3H7ONO Propyl nitrite 4.199 8.500 -4.301
C4H5N Pyrrole 3.643 7.940 -4.296
C3H8O2 Methane, dimethoxy- 3.448 7.700 -4.252
CH3CCCH3 2-Butyne 3.234 7.480 -4.246
CCl2O Phosgene 2.549 6.790 -4.241
C3H7NO dimethylformamide 3.591 7.809 -4.219
C3H7NO dimethylformamide 3.591 7.809 -4.219
C3H7NO dimethylformamide 3.596 7.809 -4.213
C3H7NO dimethylformamide 3.596 7.809 -4.213
CHFCl2 fluorodichloromethane 2.406 6.611 -4.204
C4H5N (E)-2-Butenenitrile 4.028 8.201 -4.172
C3H8O2 Methane, dimethoxy- 3.537 7.700 -4.163
CH2ClCH2OH 2-Chloroethanol 2.741 6.880 -4.139
C2H8N2 Ethylenediamine 3.064 7.200 -4.137
C3H5Cl 1-Propene, 3-chloro- 3.302 7.400 -4.099
CH3Br methyl bromide 1.525 5.610 -4.085
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.420 6.499 -4.080
CH3SOCH3 Dimethyl sulfoxide 3.894 7.969 -4.075
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.441 6.499 -4.059
C5H8 Spiropentane 4.005 8.049 -4.045
BrCN Cyanogen bromide 1.801 5.824 -4.023
C3H8O3 1,2,3-Propanetriol 3.842 7.860 -4.018
C4H4O Furan 3.299 7.230 -3.931
N(CH3)3 Trimethylamine 3.207 7.076 -3.869
C4H4O2 2-Oxetanone, 4-methylene- 4.176 8.000 -3.825
CH3CH2COOH Propanoic Acid 3.143 6.960 -3.817
CF2Cl2 difluorodichloromethane 2.613 6.370 -3.758
CH3CHOHCH3 Isopropyl alcohol 2.926 6.670 -3.743
C4H2 Diacetylene 3.085 6.811 -3.726
C4H2 Diacetylene 3.085 6.811 -3.726
C3H7OH 1-Propanol 2.945 6.670 -3.725
CH3CH2CHO Propanal 2.672 6.350 -3.677
H2Se Hydrogen selenide 1.108 4.770 -3.662
HCOOC2H5 Ethyl formate 3.234 6.880 -3.646
CH3COCH3 Acetone 2.706 6.270 -3.564
CH3COOCH3 methyl acetate 3.253 6.811 -3.558
CF3Br Bromotrifluoromethane 2.104 5.650 -3.546
CH3CH2NH2 Ethylamine 2.328 5.870 -3.541
CH2CHCH3 Propene 2.511 5.990 -3.479
CH2CHCHO Acrolein 2.917 6.379 -3.462
C3H8 Propane 2.479 5.921 -3.443
C2H6O2S Dimethyl sulfone 4.971 8.401 -3.430
CH3CCH propyne 2.122 5.550 -3.428
C3H6O3 1,3,5-Trioxane 3.618 7.020 -3.401
Cl2 Chlorine diatomic 1.236 4.610 -3.374
C3H6 Cyclopropane 2.292 5.640 -3.348
OCS Carbonyl sulfide 1.758 5.090 -3.332
SiH4 Silane 1.465 4.777 -3.312
SiH4 Silane 1.465 4.777 -3.312
C2H6O2 1,2-Ethanediol 2.559 5.710 -3.151
CH3NHCH3 Dimethylamine 2.352 5.447 -3.096
HBr hydrogen bromide 0.540 3.616 -3.075
CH3CONH2 Acetamide 2.596 5.670 -3.074
CH3Cl Methyl chloride 1.373 4.416 -3.043
CH3OCH3 Dimethyl ether 2.123 5.160 -3.036
CH2CCH2 allene 2.659 5.690 -3.031
CH3CH2OH Ethanol 2.099 5.112 -3.013
CH2FCl fluorochloromethane 1.615 4.509 -2.894
PH3 Phosphine 1.375 4.237 -2.861
PH3 Phosphine 1.375 4.237 -2.861
CH3COOH Acetic acid 2.296 5.149 -2.853
C3H2N2 Malononitrile 2.941 5.790 -2.848
PF3 Phosphorus trifluoride 1.645 4.414 -2.769
H2S Hydrogen sulfide 0.873 3.631 -2.758
H2S Hydrogen sulfide 0.873 3.631 -2.758
C2N2 Cyanogen 2.261 5.015 -2.754
C2N2 Cyanogen 2.261 5.015 -2.754
CF3Cl Methane, chlorotrifluoro- 1.899 4.650 -2.751
CH3OCHO methyl formate 2.329 5.050 -2.721
CH2CO Ketene 1.748 4.400 -2.652
CHF2Cl difluorochloromethane 1.796 4.440 -2.643
C2H4 Ethylene 1.574 4.188 -2.614
C2H4 Ethylene 1.574 4.188 -2.614
C2H6 Ethane 1.636 4.226 -2.590
C2H4O Ethylene oxide 1.851 4.431 -2.580
C2H6 Ethane 1.653 4.226 -2.573
CH3NO2 Methane, nitro- 2.272 4.800 -2.528
CH3CHO Acetaldehyde 1.844 4.278 -2.434
CH3CN Acetonitrile 1.847 4.280 -2.433
CH3CF3 Ethane, 1,1,1-trifluoro- 1.989 4.400 -2.411
C2H2 Acetylene 1.105 3.487 -2.382
CHONH2 formamide 1.715 4.080 -2.364
CHONH2 formamide 1.740 4.080 -2.340
CHONH2 formamide 1.740 4.080 -2.340
SO2 Sulfur dioxide 1.598 3.882 -2.284
GeF4 Germanium tetrafluoride 1.792 4.050 -2.258
CH3NH2 methyl amine 1.500 3.754 -2.253
CH3NH2 methyl amine 1.501 3.754 -2.253
SeF6 Selenium hexafluoride 3.134 5.320 -2.185
N2H4 Hydrazine 1.421 3.460 -2.039
O3 Ozone 1.079 3.079 -2.000
CH3OH Methyl alcohol 1.257 3.210 -1.953
CH3OH Methyl alcohol 1.257 3.210 -1.952
HCOOH Formic acid 1.417 3.319 -1.902
H2CO Formaldehyde 0.967 2.770 -1.803
H2CO Formaldehyde 0.967 2.770 -1.803
SiF4 Silicon tetrafluoride 1.577 3.319 -1.743
N2O Nitrous oxide 1.264 2.998 -1.734
N2O Nitrous oxide 1.264 2.998 -1.734
NO2 Nitrogen dioxide 1.179 2.910 -1.731
NO2 Nitrogen dioxide 1.179 2.910 -1.731
HCN Hydrogen cyanide 0.909 2.593 -1.684
HCN Hydrogen cyanide 0.909 2.593 -1.684
CH2F2 Methane, difluoro- 1.083 2.761 -1.678
NF3 Nitrogen trifluoride 1.147 2.810 -1.662
CHF3 Methane, trifluoro- 1.160 2.801 -1.641
CF4 Carbon tetrafluoride 1.203 2.824 -1.622
CH4 Methane 0.836 2.448 -1.612
CH4 Methane 0.837 2.448 -1.612
CH3F Methyl fluoride 0.969 2.540 -1.571
CH3F Methyl fluoride 0.969 2.540 -1.571
PF5 Phosphorus pentafluoride 2.133 3.650 -1.517
SF6 Sulfur Hexafluoride 3.001 4.490 -1.489
BF3 Borane, trifluoro- 0.942 2.420 -1.478
CO2 Carbon dioxide 1.045 2.507 -1.462
CO2 Carbon dioxide 1.045 2.507 -1.462
FCN Cyanogen fluoride 1.093 2.550 -1.457
NH3 Ammonia 0.671 2.103 -1.431
NH3 Ammonia 0.671 2.103 -1.431
CO Carbon monoxide 0.695 1.953 -1.258
CO Carbon monoxide 0.695 1.953 -1.258
NO Nitric oxide 0.554 1.698 -1.144
NO Nitric oxide 0.554 1.698 -1.144
O2 Oxygen diatomic 0.435 1.562 -1.127
N2 Nitrogen diatomic 0.636 1.710 -1.074
N2 Nitrogen diatomic 0.636 1.710 -1.074
N2 Nitrogen diatomic 0.636 1.710 -1.074
H2O Water 0.431 1.501 -1.070
CO Carbon monoxide 1.017 1.953 -0.937
MgO magnesium oxide 2.036 1.750 0.286
CaO Calcium monoxide 7.818 2.841 4.978