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 BLYP/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.857    
NaLi lithium sodium 9.322 39.999 -30.678
C16H10 Pyrene 18.799 29.720 -10.921
C14H10 Anthracene 16.767 26.700 -9.933
TiCl4 Titanium tetrachloride 5.501 15.001 -9.500
C9H20 Nonane 7.959 17.370 -9.411
(CH3)3CC(CH3)3 tetramethylbutane 6.874 15.610 -8.736
PBr3 Phosphorus tribromide 5.725 14.380 -8.655
CH3CHClCH2CH3 Butane, 2-chloro- 4.118 12.499 -8.381
C8H18 Octane 7.039 15.239 -8.200
GeCl4 Germanium Tetrachloride 4.904 12.490 -7.587
C6H15N triethylamine 6.060 13.380 -7.319
CSe2 Carbon diselenide 3.958 11.269 -7.311
C12H10 biphenyl 12.437 19.640 -7.204
C10H8 naphthalene 10.202 17.400 -7.198
CH2ClCH2CH2CH3 Butane, 1-chloro- 4.189 11.301 -7.112
C5H11Cl Pentane, 1-chloro- 5.120 12.000 -6.880
C5H12O 1-Pentanol 4.853 11.581 -6.728
AsCl3 Arsenous trichloride 4.907 11.370 -6.463
C3H7OC3H7 di-n-propyl ether 5.772 12.219 -6.447
SiCl4 Silane, tetrachloro- 4.849 11.269 -6.420
C6H14 Hexane 5.216 11.630 -6.413
C6H5CHCH2 Styrene 8.047 14.409 -6.363
C3H7OC3H7 di-n-propyl ether 5.885 12.219 -6.334
C6H12 hex-1-ene 5.338 11.650 -6.312
C6H4Cl2 1,3-dichlorobenzene 7.442 13.729 -6.287
CH2ClCHCl2 1,1,2-trichloroethane 4.016 10.260 -6.245
PCl3 Phosphorus trichloride 4.516 10.634 -6.118
Si2H6 disilane 3.365 9.410 -6.044
C5H12 Propane, 2,2-dimethyl- 4.251 10.240 -5.988
CH3CCl3 Ethane, 1,1,1-trichloro- 4.175 10.120 -5.945
C6H10 1-Hexyne 4.973 10.900 -5.927
CS2 Carbon disulfide 2.846 8.749 -5.903
C2H5SC2H5 Diethyl sulfide 4.720 10.549 -5.830
C6H5CHO benzaldehyde 7.019 12.800 -5.782
CCl3CHO trichloroacetaldehyde 4.743 10.500 -5.757
CCl4 Carbon tetrachloride 4.258 10.002 -5.745
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 4.150 9.879 -5.730
BCl3 Borane, trichloro- 2.982 8.700 -5.718
C5H12O Propane, 1-ethoxy- 4.963 10.680 -5.717
C6H5Cl chlorobenzene 6.266 11.861 -5.594
C5H12 Pentane 4.312 9.879 -5.567
CHClCCl2 Trichloroethylene 4.257 9.751 -5.494
C5H11N Piperidine 4.924 10.320 -5.396
C5H11N Piperidine 4.930 10.320 -5.390
C5H10 2-Pentene, (E)- 4.469 9.839 -5.371
C5H10O 3-Pentanone 4.605 9.930 -5.325
CH2CHCH2CH2CH3 1-pentene 4.333 9.650 -5.317
CH2CHCH2CH2CH3 1-pentene 4.414 9.650 -5.236
CH2CHCHCH2 1,3-Butadiene 3.694 8.881 -5.187
C6H5NH2 aniline 6.477 11.581 -5.104
C5H10 Cyclopentane 4.087 9.170 -5.083
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.987 8.000 -5.013
C5H9N Propanenitrile, 2,2-dimethyl- 4.605 9.591 -4.986
CH3CHCl2 Ethane, 1,1-dichloro- 3.182 8.161 -4.978
C6H5NO2 Nitrobenzene 7.321 12.259 -4.938
CHCl3 Chloroform 3.194 8.129 -4.935
CH2CHCHCH2 1,3-Butadiene 3.989 8.881 -4.892
C4H10O Methyl propyl ether 3.985 8.860 -4.875
C6H5OH phenol 6.038 10.909 -4.871
C6H5CN phenyl cyanide 7.116 11.981 -4.864
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 3.173 8.030 -4.857
C5H8O Cyclopentanone 4.418 9.250 -4.831
CH2ClCH2Cl Ethane, 1,2-dichloro- 3.172 8.000 -4.829
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.338 8.150 -4.812
C4H4S Thiophene 4.225 9.010 -4.785
C6H4O2 parabenzoquinone 6.453 11.229 -4.777
C6H6 Benzene 5.196 9.959 -4.763
CH3SCH3 Dimethyl sulfide 2.802 7.550 -4.748
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.679 8.401 -4.722
CFCl3 Trichloromonofluoromethane 3.555 8.249 -4.695
C4H10O Ethoxy ethane 4.049 8.730 -4.681
C4H10O 2-Butanol, (.+/-.)- 3.901 8.570 -4.669
CH3CH2SH ethanethiol 2.731 7.380 -4.648
CH3CH2SH ethanethiol 2.741 7.380 -4.639
CH3CH2CH2CH3 Butane 3.394 8.020 -4.625
C4H10O 1-Butanol 3.948 8.570 -4.621
C5H5N Pyridine 4.873 9.493 -4.621
CH3CH(CH3)CH3 Isobutane 3.397 8.009 -4.612
CH3CH(CH3)CH3 Isobutane 3.397 8.009 -4.612
CH3CH2CH2CH3 Butane 3.420 8.020 -4.600
CH2CCl2 Ethene, 1,1-dichloro- 3.240 7.830 -4.590
CHOCH2CH2CH3 Butanal 3.663 8.180 -4.517
C5H12 Butane, 2-methyl- 4.272 8.770 -4.497
CH3COCH2CH3 2-Butanone 3.700 8.190 -4.490
CH3CH(NH2)CH3 2-Propanamine 3.288 7.769 -4.481
CH2Cl2 Methylene chloride 2.215 6.659 -4.444
C2H4S Thiirane 2.523 6.910 -4.387
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.496 7.880 -4.384
NH2CH2CH2CH3 1-Propanamine 3.323 7.700 -4.377
CH2CHCH2CH3 1-Butene 3.486 7.830 -4.344
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.713 8.049 -4.336
CH3CHCHCH3 2-Butene, (E)- 3.612 7.880 -4.268
CHOCHCHCH3 2-Butenal 4.235 8.500 -4.265
CH3CH2Cl Ethyl chloride 2.334 6.590 -4.256
C4H8O2 Ethyl acetate 4.385 8.620 -4.235
C4H5N Pyrrole 3.758 7.940 -4.182
C3H7ONO Propyl nitrite 4.329 8.500 -4.170
C4H8O Furan, tetrahydro- 3.711 7.880 -4.169
C4H6O2 2,3-Butanedione 4.059 8.201 -4.142
C4H6O2 2,3-Butanedione 4.062 8.201 -4.138
C4H8O2 1,4-Dioxane 4.310 8.430 -4.120
CH3CCCH3 2-Butyne 3.368 7.480 -4.113
CCl2O Phosgene 2.707 6.790 -4.082
C3H7ONO Propyl nitrite 4.440 8.500 -4.060
CHFCl2 fluorodichloromethane 2.565 6.611 -4.045
C3H7NO dimethylformamide 3.771 7.809 -4.038
C3H7NO dimethylformamide 3.771 7.809 -4.038
C10H8 Azulene 11.484 15.520 -4.036
C3H7NO dimethylformamide 3.777 7.809 -4.032
C3H7NO dimethylformamide 3.777 7.809 -4.032
CH2ClCH2OH 2-Chloroethanol 2.859 6.880 -4.021
C4H5N (E)-2-Butenenitrile 4.217 8.201 -3.983
C3H8O2 Methane, dimethoxy- 3.721 7.700 -3.978
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.530 6.499 -3.970
C3H5Cl 1-Propene, 3-chloro- 3.443 7.400 -3.957
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.576 6.499 -3.923
C5H8 Spiropentane 4.132 8.049 -3.918
CH3SOCH3 Dimethyl sulfoxide 4.085 7.969 -3.885
C4H4O Furan 3.414 7.230 -3.816
C3H8O3 1,2,3-Propanetriol 4.068 7.860 -3.792
N(CH3)3 Trimethylamine 3.342 7.076 -3.734
CH3CH2COOH Propanoic Acid 3.288 6.960 -3.673
H2Se Hydrogen selenide 1.124 4.770 -3.646
CH3CHOHCH3 Isopropyl alcohol 3.037 6.670 -3.633
C4H4O2 2-Oxetanone, 4-methylene- 4.380 8.000 -3.620
C3H7OH 1-Propanol 3.052 6.670 -3.618
CH3CH2CHO Propanal 2.771 6.350 -3.578
C4H2 Diacetylene 3.242 6.811 -3.569
C4H2 Diacetylene 3.242 6.811 -3.569
CF2Cl2 difluorodichloromethane 2.802 6.370 -3.569
HCOOC2H5 Ethyl formate 3.383 6.880 -3.498
CH3COCH3 Acetone 2.812 6.270 -3.457
CH3CH2NH2 Ethylamine 2.425 5.870 -3.444
CH2CHCH3 Propene 2.567 5.990 -3.422
CH3COOCH3 methyl acetate 3.416 6.811 -3.394
CF3Br Bromotrifluoromethane 2.260 5.650 -3.390
C3H8 Propane 2.542 5.921 -3.380
Cl2 Chlorine diatomic 1.238 4.610 -3.372
CH3CCH propyne 2.190 5.550 -3.360
CH2CHCHO Acrolein 3.030 6.379 -3.349
OCS Carbonyl sulfide 1.790 5.090 -3.300
C3H6 Cyclopropane 2.346 5.640 -3.294
SiH4 Silane 1.492 4.777 -3.286
SiH4 Silane 1.492 4.777 -3.286
C3H6O3 1,3,5-Trioxane 3.825 7.020 -3.195
C2H6O2S Dimethyl sulfone 5.320 8.401 -3.081
C2H6O2 1,2-Ethanediol 2.676 5.710 -3.034
CH3Cl Methyl chloride 1.406 4.416 -3.010
CH3NHCH3 Dimethylamine 2.448 5.447 -2.999
CH2CCH2 allene 2.700 5.690 -2.990
CH3OCH3 Dimethyl ether 2.207 5.160 -2.953
CH3CONH2 Acetamide 2.725 5.670 -2.945
CH3CH2OH Ethanol 2.174 5.112 -2.939
PH3 Phosphine 1.403 4.237 -2.833
PH3 Phosphine 1.403 4.237 -2.833
CH2FCl fluorochloromethane 1.699 4.509 -2.810
CH3COOH Acetic acid 2.404 5.149 -2.745
H2S Hydrogen sulfide 0.888 3.631 -2.743
H2S Hydrogen sulfide 0.888 3.631 -2.743
C3H2N2 Malononitrile 3.086 5.790 -2.704
PF3 Phosphorus trifluoride 1.738 4.414 -2.677
C2N2 Cyanogen 2.378 5.015 -2.637
C2N2 Cyanogen 2.378 5.015 -2.637
CH2CO Ketene 1.786 4.400 -2.614
CH3OCHO methyl formate 2.443 5.050 -2.607
CF3Cl Methane, chlorotrifluoro- 2.046 4.650 -2.604
C2H4 Ethylene 1.592 4.188 -2.595
C2H4 Ethylene 1.592 4.188 -2.595
C2H6 Ethane 1.671 4.226 -2.555
C2H6 Ethane 1.689 4.226 -2.537
C2H4O Ethylene oxide 1.905 4.431 -2.526
CHF2Cl difluorochloromethane 1.918 4.440 -2.521
CH3NO2 Methane, nitro- 2.375 4.800 -2.425
CH3CN Acetonitrile 1.911 4.280 -2.368
CH3CHO Acetaldehyde 1.910 4.278 -2.368
C2H2 Acetylene 1.125 3.487 -2.362
CH3CF3 Ethane, 1,1,1-trifluoro- 2.109 4.400 -2.291
CHONH2 formamide 1.796 4.080 -2.284
SO2 Sulfur dioxide 1.613 3.882 -2.270
CHONH2 formamide 1.824 4.080 -2.256
CHONH2 formamide 1.825 4.080 -2.255
CH3NH2 methyl amine 1.562 3.754 -2.191
CH3NH2 methyl amine 1.562 3.754 -2.191
GeF4 Germanium tetrafluoride 1.954 4.050 -2.096
C6H5OCH3 Anisole 11.024 13.100 -2.076
O3 Ozone 1.093 3.079 -1.987
N2H4 Hydrazine 1.511 3.460 -1.949
CH3OH Methyl alcohol 1.303 3.210 -1.907
CH3OH Methyl alcohol 1.303 3.210 -1.907
SeF6 Selenium hexafluoride 3.482 5.320 -1.837
HCOOH Formic acid 1.483 3.319 -1.836
H2CO Formaldehyde 0.993 2.770 -1.776
NO2 Nitrogen dioxide 1.175 2.910 -1.736
NO2 Nitrogen dioxide 1.175 2.910 -1.736
N2O Nitrous oxide 1.292 2.998 -1.706
N2O Nitrous oxide 1.292 2.998 -1.706
HCN Hydrogen cyanide 0.931 2.593 -1.662
HCN Hydrogen cyanide 0.931 2.593 -1.662
CH2F2 Methane, difluoro- 1.143 2.761 -1.618
CH4 Methane 0.849 2.448 -1.599
CH4 Methane 0.849 2.448 -1.599
SiF4 Silicon tetrafluoride 1.728 3.319 -1.591
NF3 Nitrogen trifluoride 1.246 2.810 -1.564
CHF3 Methane, trifluoro- 1.242 2.801 -1.559
CH3F Methyl fluoride 1.004 2.540 -1.536
CH3F Methyl fluoride 1.004 2.540 -1.536
CF4 Carbon tetrafluoride 1.306 2.824 -1.519
CO2 Carbon dioxide 1.074 2.507 -1.433
CO2 Carbon dioxide 1.074 2.507 -1.433
BF3 Borane, trifluoro- 1.003 2.420 -1.416
FCN Cyanogen fluoride 1.140 2.550 -1.410
NH3 Ammonia 0.707 2.103 -1.396
NH3 Ammonia 0.707 2.103 -1.396
PF5 Phosphorus pentafluoride 2.353 3.650 -1.297
CO Carbon monoxide 0.706 1.953 -1.247
CO Carbon monoxide 0.706 1.953 -1.247
SF6 Sulfur Hexafluoride 3.279 4.490 -1.211
NO Nitric oxide 0.564 1.698 -1.134
NO Nitric oxide 0.564 1.698 -1.134
N2 Nitrogen diatomic 0.646 1.710 -1.064
N2 Nitrogen diatomic 0.646 1.710 -1.064
N2 Nitrogen diatomic 0.646 1.710 -1.064
H2O Water 0.447 1.501 -1.054
CO Carbon monoxide 1.048 1.953 -0.905
MgO magnesium oxide 1.920 1.750 0.170
CaO Calcium monoxide 6.387 2.841 3.546