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/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.790    
NaLi lithium sodium 9.322 39.999 -30.677
C16H10 Pyrene 17.796 29.720 -11.924
C14H10 Anthracene 15.849 26.700 -10.851
C9H20 Nonane 7.333 17.370 -10.038
TiCl4 Titanium tetrachloride 5.337 15.001 -9.664
(CH3)3CC(CH3)3 tetramethylbutane 6.350 15.610 -9.260
PBr3 Phosphorus tribromide 5.415 14.380 -8.965
C8H18 Octane 6.497 15.239 -8.743
CH3CHClCH2CH3 Butane, 2-chloro- 3.814 12.499 -8.686
CHBr3 bromoform 3.680 11.840 -8.160
GeCl4 Germanium Tetrachloride 4.673 12.490 -7.817
C6H15N triethylamine 5.585 13.380 -7.795
C12H10 biphenyl 11.860 19.640 -7.781
C10H8 naphthalene 9.644 17.400 -7.755
C7H16 heptane 5.660 13.371 -7.710
CH2ClCH2CH2CH3 Butane, 1-chloro- 3.865 11.301 -7.436
CSe2 Carbon diselenide 3.866 11.269 -7.404
C5H11Cl Pentane, 1-chloro- 4.714 12.000 -7.286
C5H12O 1-Pentanol 4.488 11.581 -7.093
C3H7OC3H7 di-n-propyl ether 5.342 12.219 -6.878
C6H5CHCH2 Styrene 7.598 14.409 -6.811
C6H14 Hexane 4.829 11.630 -6.801
C3H7OC3H7 di-n-propyl ether 5.425 12.219 -6.795
C6H4Cl2 1,3-dichlorobenzene 6.999 13.729 -6.730
SiCl4 Silane, tetrachloro- 4.574 11.269 -6.696
AsCl3 Arsenous trichloride 4.682 11.370 -6.688
C6H12 hex-1-ene 4.979 11.650 -6.671
CH2ClCHCl2 1,1,2-trichloroethane 3.674 10.260 -6.587
PCl3 Phosphorus trichloride 4.274 10.634 -6.360
C5H12 Propane, 2,2-dimethyl- 3.944 10.240 -6.295
C6H5OCH3 Anisole 6.811 13.100 -6.289
CH3CCl3 Ethane, 1,1,1-trichloro- 3.843 10.120 -6.276
C6H10 1-Hexyne 4.673 10.900 -6.228
C2H5SC2H5 Diethyl sulfide 4.362 10.549 -6.187
CCl3CHO trichloroacetaldehyde 4.343 10.500 -6.157
C6H5CHO benzaldehyde 6.645 12.800 -6.155
Si2H6 disilane 3.263 9.410 -6.147
C5H12O Propane, 1-ethoxy- 4.586 10.680 -6.093
CCl4 Carbon tetrachloride 3.914 10.002 -6.089
C6H10O cyclohexanone 5.013 11.061 -6.048
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.835 9.879 -6.045
CS2 Carbon disulfide 2.784 8.749 -5.965
C6H5Cl chlorobenzene 5.909 11.861 -5.951
C6H5CH3 toluene 5.963 11.861 -5.898
C5H12 Pentane 4.002 9.879 -5.877
BCl3 Borane, trichloro- 2.878 8.700 -5.821
CHClCCl2 Trichloroethylene 3.977 9.751 -5.773
C5H11N Piperidine 4.556 10.320 -5.763
C5H10O 3-Pentanone 4.282 9.930 -5.648
C5H10O 2-Pentanone 4.287 9.930 -5.643
C5H10 2-Pentene, (E)- 4.204 9.839 -5.636
CH2CHCH2CH2CH3 1-pentene 4.053 9.650 -5.596
CH2CHCH2CH2CH3 1-pentene 4.129 9.650 -5.520
C6H5NH2 aniline 6.122 11.581 -5.459
C6H5NO2 Nitrobenzene 6.851 12.259 -5.408
CH2CHCHCH2 1,3-Butadiene 3.478 8.881 -5.402
C5H10 Cyclopentane 3.796 9.170 -5.374
C5H9N Propanenitrile, 2,2-dimethyl- 4.323 9.591 -5.268
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.753 8.000 -5.247
CH3CHCl2 Ethane, 1,1-dichloro- 2.944 8.161 -5.217
C6H5OH phenol 5.713 10.909 -5.197
C6H5CN phenyl cyanide 6.784 11.981 -5.197
CHCl3 Chloroform 2.950 8.129 -5.179
C4H10O Methyl propyl ether 3.697 8.860 -5.163
C5H8O Cyclopentanone 4.136 9.250 -5.113
CH2CHCHCH2 1,3-Butadiene 3.785 8.881 -5.096
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.905 8.000 -5.096
C6H4O2 parabenzoquinone 6.149 11.229 -5.080
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 2.980 8.030 -5.050
C6H6 Benzene 4.918 9.959 -5.041
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.364 8.401 -5.036
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.124 8.150 -5.027
C4H4S Thiophene 4.004 9.010 -5.006
CFCl3 Trichloromonofluoromethane 3.263 8.249 -4.986
C4H10O Ethoxy ethane 3.753 8.730 -4.977
C6H5F Fluorobenzene 5.242 10.200 -4.958
C4H10O 2-Butanol, (.+/-.)- 3.617 8.570 -4.953
CH3SCH3 Dimethyl sulfide 2.604 7.550 -4.946
C4H10O 1-Butanol 3.661 8.570 -4.909
C5H5N Pyridine 4.607 9.493 -4.886
Br2 Bromine diatomic 1.559 6.431 -4.873
CH3CH2CH2CH3 Butane 3.166 8.020 -4.854
CH3CH(CH3)CH3 Isobutane 3.162 8.009 -4.847
CH3CH2CH2CH3 Butane 3.184 8.020 -4.836
CH3CH2SH ethanethiol 2.551 7.380 -4.828
CH3CH2SH ethanethiol 2.561 7.380 -4.819
C5H12 Butane, 2-methyl- 3.970 8.770 -4.800
CH2CCl2 Ethene, 1,1-dichloro- 3.041 7.830 -4.789
CHOCH2CH2CH3 Butanal 3.429 8.180 -4.751
CH3COCH2CH3 2-Butanone 3.458 8.190 -4.732
CH3CH(NH2)CH3 2-Propanamine 3.039 7.769 -4.730
C10H8 Azulene 10.868 15.520 -4.652
CH2Cl2 Methylene chloride 2.050 6.659 -4.609
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.298 7.880 -4.583
CH2CHCH2CH3 1-Butene 3.275 7.830 -4.555
C4H8O2 Ethyl acetate 4.066 8.620 -4.553
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.506 8.049 -4.544
C2H4S Thiirane 2.374 6.910 -4.536
C3H7ONO Propyl nitrite 4.018 8.500 -4.482
CH3CHCHCH3 2-Butene, (E)- 3.417 7.880 -4.463
CHOCHCHCH3 2-Butenal 4.045 8.500 -4.455
C4H8O2 1,4-Dioxane 3.993 8.430 -4.438
C4H8O Furan, tetrahydro- 3.445 7.880 -4.436
CH3CH2Cl Ethyl chloride 2.169 6.590 -4.421
C4H6O2 2,3-Butanedione 3.790 8.201 -4.411
C4H5N Pyrrole 3.542 7.940 -4.397
C4H6O2 2,3-Butanedione 3.806 8.201 -4.395
C4H6O2 2,3-Butanedione 3.806 8.201 -4.395
C3H7ONO Propyl nitrite 4.113 8.500 -4.387
C3H8O2 Methane, dimethoxy- 3.355 7.700 -4.345
C3H7NO dimethylformamide 3.541 7.809 -4.268
C3H7NO dimethylformamide 3.541 7.809 -4.268
CCl2O Phosgene 2.535 6.790 -4.255
CH2ClCH2OH 2-Chloroethanol 2.631 6.880 -4.249
CH3SOCH3 Dimethyl sulfoxide 3.731 7.969 -4.238
CHFCl2 fluorodichloromethane 2.379 6.611 -4.232
C2H8N2 Ethylenediamine 2.978 7.200 -4.222
C5H8 Spiropentane 3.849 8.049 -4.201
C3H5Cl 1-Propene, 3-chloro- 3.209 7.400 -4.191
CH3Br methyl bromide 1.451 5.610 -4.159
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.352 6.499 -4.148
C4H5N (E)-2-Butenenitrile 4.061 8.201 -4.139
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.377 6.499 -4.122
C3H8O3 1,2,3-Propanetriol 3.799 7.860 -4.061
C4H4O Furan 3.226 7.230 -4.004
N(CH3)3 Trimethylamine 3.081 7.076 -3.995
BrCN Cyanogen bromide 1.836 5.824 -3.988
CH3CH2COOH Propanoic Acid 3.068 6.960 -3.893
C4H4O2 2-Oxetanone, 4-methylene- 4.152 8.000 -3.849
CH3CHOHCH3 Isopropyl alcohol 2.824 6.670 -3.846
C3H7OH 1-Propanol 2.838 6.670 -3.832
CF2Cl2 difluorodichloromethane 2.584 6.370 -3.787
CH3CH2CHO Propanal 2.610 6.350 -3.740
HCOOC2H5 Ethyl formate 3.174 6.880 -3.706
H2Se Hydrogen selenide 1.088 4.770 -3.683
C2H6O2S Dimethyl sulfone 4.759 8.401 -3.642
C4H2 Diacetylene 3.169 6.811 -3.642
C4H2 Diacetylene 3.169 6.811 -3.642
CH3CH2NH2 Ethylamine 2.246 5.870 -3.623
CH3COCH3 Acetone 2.648 6.270 -3.622
CH3COOCH3 methyl acetate 3.229 6.811 -3.581
CH2CHCH3 Propene 2.432 5.990 -3.558
C3H8 Propane 2.376 5.921 -3.546
CF3Br Bromotrifluoromethane 2.112 5.650 -3.538
CH2CHCHO Acrolein 2.881 6.379 -3.499
C3H6O3 1,3,5-Trioxane 3.541 7.020 -3.478
Cl2 Chlorine diatomic 1.166 4.610 -3.444
Cl2 Chlorine diatomic 1.166 4.610 -3.444
C3H6 Cyclopropane 2.198 5.640 -3.442
CH3CCH propyne 2.110 5.550 -3.440
OCS Carbonyl sulfide 1.748 5.090 -3.343
SiH4 Silane 1.471 4.777 -3.306
SiH4 Silane 1.471 4.777 -3.306
C2H6O2 1,2-Ethanediol 2.481 5.710 -3.229
CH3NHCH3 Dimethylamine 2.265 5.447 -3.182
CH3CONH2 Acetamide 2.530 5.670 -3.140
CH2CCH2 allene 2.577 5.690 -3.113
CH3Cl Methyl chloride 1.305 4.416 -3.110
CH3OCH3 Dimethyl ether 2.058 5.160 -3.102
HBr hydrogen bromide 0.528 3.616 -3.088
CH3CH2OH Ethanol 2.032 5.112 -3.081
CH2FCl fluorochloromethane 1.588 4.509 -2.921
CH3COOH Acetic acid 2.259 5.149 -2.891
PH3 Phosphine 1.362 4.237 -2.875
C3H2N2 Malononitrile 2.974 5.790 -2.816
Be Beryllium atom 2.798 5.600 -2.802
Be Beryllium atom 2.798 5.600 -2.802
H2S Hydrogen sulfide 0.855 3.631 -2.776
H2S Hydrogen sulfide 0.855 3.631 -2.775
CF3Cl Methane, chlorotrifluoro- 1.902 4.650 -2.748
CH3OCHO methyl formate 2.310 5.050 -2.740
PF3 Phosphorus trifluoride 1.676 4.414 -2.738
C2N2 Cyanogen 2.326 5.015 -2.689
C2N2 Cyanogen 2.326 5.015 -2.689
CH2CO Ketene 1.723 4.400 -2.677
C2H4 Ethylene 1.512 4.188 -2.676
C2H6 Ethane 1.565 4.226 -2.661
CHF2Cl difluorochloromethane 1.792 4.440 -2.647
C2H6 Ethane 1.588 4.226 -2.638
C2H4O Ethylene oxide 1.794 4.431 -2.636
CH3NO2 Methane, nitro- 2.202 4.800 -2.597
CH3CHO Acetaldehyde 1.818 4.278 -2.460
CH3CN Acetonitrile 1.844 4.280 -2.435
CH3CF3 Ethane, 1,1,1-trifluoro- 1.969 4.400 -2.431
C2H2 Acetylene 1.090 3.487 -2.396
CHONH2 formamide 1.699 4.080 -2.380
CHONH2 formamide 1.704 4.080 -2.376
CHONH2 formamide 1.704 4.080 -2.376
SO2 Sulfur dioxide 1.560 3.882 -2.322
CH3NH2 methyl amine 1.447 3.754 -2.306
CH3NH2 methyl amine 1.447 3.754 -2.306
GeF4 Germanium tetrafluoride 1.890 4.050 -2.159
N2H4 Hydrazine 1.363 3.460 -2.097
HCl Hydrogen chloride 0.422 2.515 -2.092
SeF6 Selenium hexafluoride 3.247 5.320 -2.073
O3 Ozone 1.045 3.079 -2.034
CH3OH Methyl alcohol 1.225 3.210 -1.985
CH3OH Methyl alcohol 1.225 3.210 -1.985
HCOOH Formic acid 1.407 3.319 -1.912
H2CO Formaldehyde 0.955 2.770 -1.814
NO2 Nitrogen dioxide 1.122 2.910 -1.789
NO2 Nitrogen dioxide 1.122 2.910 -1.789
N2O Nitrous oxide 1.251 2.998 -1.746
N2O Nitrous oxide 1.252 2.998 -1.746
HCN Hydrogen cyanide 0.905 2.593 -1.688
HCN Hydrogen cyanide 0.905 2.593 -1.688
CH2F2 Methane, difluoro- 1.087 2.761 -1.674
SiF4 Silicon tetrafluoride 1.664 3.319 -1.655
CH4 Methane 0.803 2.448 -1.645
CH4 Methane 0.803 2.448 -1.645
NF3 Nitrogen trifluoride 1.167 2.810 -1.643
CHF3 Methane, trifluoro- 1.176 2.801 -1.624
CF4 Carbon tetrafluoride 1.228 2.824 -1.597
CH3F Methyl fluoride 0.954 2.540 -1.586
CH3F Methyl fluoride 0.954 2.540 -1.586
SF6 Sulfur Hexafluoride 3.017 4.490 -1.473
CO2 Carbon dioxide 1.043 2.507 -1.464
NH3 Ammonia 0.647 2.103 -1.456
NH3 Ammonia 0.647 2.103 -1.455
BF3 Borane, trifluoro- 0.970 2.420 -1.450
FCN Cyanogen fluoride 1.104 2.550 -1.446
PF5 Phosphorus pentafluoride 2.217 3.650 -1.433
CO Carbon monoxide 0.699 1.953 -1.254
CO Carbon monoxide 0.699 1.953 -1.254
NO Nitric oxide 0.551 1.698 -1.147
O2 Oxygen diatomic 0.460 1.562 -1.102
O2 Oxygen diatomic 0.460 1.562 -1.102
H2O Water 0.418 1.501 -1.084
H2O Water 0.418 1.501 -1.084
N2 Nitrogen diatomic 0.639 1.710 -1.072
N2 Nitrogen diatomic 0.639 1.710 -1.071
F2 Fluorine diatomic 0.256 1.160 -0.904
F2 Fluorine diatomic 0.256 1.160 -0.904
HF Hydrogen fluoride 0.176 0.800 -0.625
HF Hydrogen fluoride 0.176 0.800 -0.625
MgO magnesium oxide 1.851 1.750 0.101
CaO Calcium monoxide 6.014 2.841 3.173