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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 B3PW91/STO-3G

species name calculated experimental difference
HCCCl Chloroacetylene 1.768    
NaLi lithium sodium 9.470 39.999 -30.529
C16H10 Pyrene 17.598 29.720 -12.122
C14H10 Anthracene 15.651 26.700 -11.049
C9H20 Nonane 7.506 17.370 -9.864
TiCl4 Titanium tetrachloride 5.183 15.001 -9.818
(CH3)3CC(CH3)3 tetramethylbutane 6.496 15.610 -9.114
PBr3 Phosphorus tribromide 5.313 14.380 -9.067
CH3CHClCH2CH3 Butane, 2-chloro- 3.888 12.499 -8.612
C8H18 Octane 6.648 15.239 -8.591
C12H10 biphenyl 11.593 19.640 -8.048
GeCl4 Germanium Tetrachloride 4.565 12.490 -7.925
C10H8 naphthalene 9.626 17.400 -7.774
C6H15N triethylamine 5.673 13.380 -7.707
CH2ClCH2CH2CH3 Butane, 1-chloro- 3.941 11.301 -7.359
CSe2 Carbon diselenide 3.923 11.269 -7.347
C5H11Cl Pentane, 1-chloro- 4.804 12.000 -7.196
C5H12O 1-Pentanol 4.572 11.581 -7.009
C6H5CHCH2 Styrene 7.564 14.409 -6.845
SiCl4 Silane, tetrachloro- 4.457 11.269 -6.812
C6H4Cl2 1,3-dichlorobenzene 6.945 13.729 -6.785
C3H7OC3H7 di-n-propyl ether 5.437 12.219 -6.782
AsCl3 Arsenous trichloride 4.628 11.370 -6.742
C6H12 hex-1-ene 4.947 11.650 -6.704
C3H7OC3H7 di-n-propyl ether 5.521 12.219 -6.698
C6H14 Hexane 4.943 11.630 -6.686
C6H12 hex-1-ene 5.061 11.650 -6.589
CH2ClCHCl2 1,1,2-trichloroethane 3.680 10.260 -6.580
PCl3 Phosphorus trichloride 4.210 10.634 -6.423
CCl3CHO trichloroacetaldehyde 4.204 10.500 -6.296
CH3CCl3 Ethane, 1,1,1-trichloro- 3.831 10.120 -6.289
C6H5CHO benzaldehyde 6.594 12.800 -6.206
C5H12 Propane, 2,2-dimethyl- 4.040 10.240 -6.199
C6H10 1-Hexyne 4.705 10.900 -6.196
CCl4 Carbon tetrachloride 3.859 10.002 -6.144
Si2H6 disilane 3.267 9.410 -6.143
C2H5SC2H5 Diethyl sulfide 4.464 10.549 -6.085
C5H12O Propane, 1-ethoxy- 4.661 10.680 -6.018
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.914 9.879 -5.965
CS2 Carbon disulfide 2.800 8.749 -5.949
C6H5Cl chlorobenzene 5.915 11.861 -5.945
BCl3 Borane, trichloro- 2.786 8.700 -5.914
CHClCCl2 Trichloroethylene 3.947 9.751 -5.804
C5H12 Pentane 4.097 9.879 -5.782
C5H11N Piperidine 4.626 10.320 -5.694
C5H11N Piperidine 4.641 10.320 -5.679
C5H10O 3-Pentanone 4.336 9.930 -5.593
C5H10 2-Pentene, (E)- 4.260 9.839 -5.579
C5H10O 2-Pentanone 4.365 9.930 -5.565
CH2CHCH2CH2CH3 1-pentene 4.134 9.650 -5.516
C6H5NH2 aniline 6.103 11.581 -5.478
CH2CHCH2CH2CH3 1-pentene 4.200 9.650 -5.449
C6H5NO2 Nitrobenzene 6.859 12.259 -5.400
CH2CHCHCH2 1,3-Butadiene 3.512 8.881 -5.369
C5H10 Cyclopentane 3.884 9.170 -5.286
C6H5CN phenyl cyanide 6.703 11.981 -5.277
C5H9N Propanenitrile, 2,2-dimethyl- 4.357 9.591 -5.234
CHCl3 Chloroform 2.913 8.129 -5.216
C6H5OH phenol 5.704 10.909 -5.205
CH3CHCl2 Ethane, 1,1-dichloro- 2.961 8.161 -5.199
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.808 8.000 -5.192
C6H4O2 parabenzoquinone 6.105 11.229 -5.125
C4H10O Methyl propyl ether 3.757 8.860 -5.103
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.311 8.401 -5.089
C5H8O Cyclopentanone 4.168 9.250 -5.082
CH2CHCHCH2 1,3-Butadiene 3.801 8.881 -5.080
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.936 8.000 -5.065
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 2.990 8.030 -5.041
CHClCHCl Ethene, 1,2-dichloro-, (E)- 3.119 8.150 -5.032
CFCl3 Trichloromonofluoromethane 3.230 8.249 -5.019
C6H6 Benzene 4.968 9.959 -4.992
C4H4S Thiophene 4.034 9.010 -4.976
C4H10O Ethoxy ethane 3.807 8.730 -4.922
C4H10O 2-Butanol, (.+/-.)- 3.676 8.570 -4.894
CH3SCH3 Dimethyl sulfide 2.665 7.550 -4.885
C5H5N Pyridine 4.640 9.493 -4.853
C4H10O 1-Butanol 3.725 8.570 -4.844
CH2CCl2 Ethene, 1,1-dichloro- 3.037 7.830 -4.793
CH3CH2CH2CH3 Butane 3.238 8.020 -4.782
CH3CH2SH ethanethiol 2.600 7.380 -4.780
CH3CH(CH3)CH3 Isobutane 3.239 8.009 -4.771
CH3CH(CH3)CH3 Isobutane 3.239 8.009 -4.771
CH3CH2SH ethanethiol 2.613 7.380 -4.767
CH3CH2CH2CH3 Butane 3.259 8.020 -4.761
CHOCH2CH2CH3 Butanal 3.467 8.180 -4.712
C5H12 Butane, 2-methyl- 4.061 8.770 -4.708
CH3COCH2CH3 2-Butanone 3.492 8.190 -4.698
CH3CH(NH2)CH3 2-Propanamine 3.099 7.769 -4.670
CH2Cl2 Methylene chloride 2.055 6.659 -4.605
NH2CH2CH2CH3 1-Propanamine 3.120 7.700 -4.580
CH2C(CH3)CH3 1-Propene, 2-methyl- 3.348 7.880 -4.533
C4H8O2 Ethyl acetate 4.089 8.620 -4.531
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.522 8.049 -4.528
C10H8 Azulene 10.995 15.520 -4.525
CHOCHCHCH3 2-Butenal 3.996 8.500 -4.503
CH2CHCH2CH3 1-Butene 3.333 7.830 -4.497
C2H4S Thiirane 2.421 6.910 -4.488
C3H7ONO Propyl nitrite 4.034 8.500 -4.465
CH3CHCHCH3 2-Butene, (E)- 3.452 7.880 -4.429
C4H6O2 2,3-Butanedione 3.785 8.201 -4.416
C4H8O2 1,4-Dioxane 4.023 8.430 -4.407
C3H7ONO Propyl nitrite 4.114 8.500 -4.385
C4H8O Furan, tetrahydro- 3.497 7.880 -4.384
CH3CH2Cl Ethyl chloride 2.214 6.590 -4.376
C4H5N Pyrrole 3.583 7.940 -4.356
CCl2O Phosgene 2.499 6.790 -4.291
CH3CCCH3 2-Butyne 3.198 7.480 -4.283
C3H7NO dimethylformamide 3.540 7.809 -4.269
C3H7NO dimethylformamide 3.540 7.809 -4.269
CHFCl2 fluorodichloromethane 2.350 6.611 -4.261
C3H8O2 Methane, dimethoxy- 3.459 7.700 -4.241
C4H5N (E)-2-Butenenitrile 3.984 8.201 -4.216
CH2ClCH2OH 2-Chloroethanol 2.674 6.880 -4.206
CH3SOCH3 Dimethyl sulfoxide 3.801 7.969 -4.169
C3H5Cl 1-Propene, 3-chloro- 3.234 7.400 -4.166
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.368 6.499 -4.131
C5H8 Spiropentane 3.924 8.049 -4.125
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.386 6.499 -4.113
C3H8O3 1,2,3-Propanetriol 3.757 7.860 -4.103
C4H4O Furan 3.250 7.230 -3.980
N(CH3)3 Trimethylamine 3.138 7.076 -3.937
C4H4O2 2-Oxetanone, 4-methylene- 4.111 8.000 -3.889
CH3CH2COOH Propanoic Acid 3.087 6.960 -3.873
CF2Cl2 difluorodichloromethane 2.552 6.370 -3.819
CH3CHOHCH3 Isopropyl alcohol 2.867 6.670 -3.803
C3H7OH 1-Propanol 2.884 6.670 -3.786
C4H2 Diacetylene 3.066 6.811 -3.745
C4H2 Diacetylene 3.066 6.811 -3.745
CH3CH2CHO Propanal 2.631 6.350 -3.719
HCOOC2H5 Ethyl formate 3.179 6.880 -3.702
H2Se Hydrogen selenide 1.101 4.770 -3.669
CH3COOCH3 methyl acetate 3.196 6.811 -3.615
CH3COCH3 Acetone 2.661 6.270 -3.608
CH3CH2NH2 Ethylamine 2.282 5.870 -3.588
CF3Br Bromotrifluoromethane 2.069 5.650 -3.582
C2H6O2S Dimethyl sulfone 4.836 8.401 -3.565
CH2CHCH3 Propene 2.471 5.990 -3.518
CH2CHCHO Acrolein 2.880 6.379 -3.499
C3H8 Propane 2.432 5.921 -3.490
C3H6O3 1,3,5-Trioxane 3.544 7.020 -3.476
CH3CCH propyne 2.099 5.550 -3.451
Cl2 Chlorine diatomic 1.212 4.610 -3.398
C3H6 Cyclopropane 2.248 5.640 -3.392
OCS Carbonyl sulfide 1.748 5.090 -3.342
SiH4 Silane 1.465 4.777 -3.312
SiH4 Silane 1.465 4.777 -3.312
C2H6O2 1,2-Ethanediol 2.503 5.710 -3.207
CH3NHCH3 Dimethylamine 2.303 5.447 -3.144
CH3CONH2 Acetamide 2.553 5.670 -3.117
CH3OCH3 Dimethyl ether 2.082 5.160 -3.077
CH3Cl Methyl chloride 1.341 4.416 -3.075
CH2CCH2 allene 2.622 5.690 -3.068
CH3CH2OH Ethanol 2.058 5.112 -3.054
CH2FCl fluorochloromethane 1.581 4.509 -2.928
CH3COOH Acetic acid 2.259 5.149 -2.891
C3H2N2 Malononitrile 2.915 5.790 -2.875
PH3 Phosphine 1.365 4.237 -2.871
PH3 Phosphine 1.365 4.237 -2.871
CF3Cl Methane, chlorotrifluoro- 1.862 4.650 -2.788
PF3 Phosphorus trifluoride 1.641 4.414 -2.773
H2S Hydrogen sulfide 0.862 3.631 -2.768
H2S Hydrogen sulfide 0.862 3.631 -2.768
C2N2 Cyanogen 2.251 5.015 -2.764
C2N2 Cyanogen 2.251 5.015 -2.764
CH3OCHO methyl formate 2.293 5.050 -2.757
CHF2Cl difluorochloromethane 1.761 4.440 -2.679
CH2CO Ketene 1.730 4.400 -2.669
C2H4 Ethylene 1.550 4.188 -2.638
C2H4 Ethylene 1.550 4.188 -2.638
C2H6 Ethane 1.606 4.226 -2.621
C2H4O Ethylene oxide 1.818 4.431 -2.613
C2H6 Ethane 1.624 4.226 -2.602
CH3NO2 Methane, nitro- 2.229 4.800 -2.571
C6H5OCH3 Anisole 10.601 13.100 -2.498
CH3CHO Acetaldehyde 1.819 4.278 -2.459
CH3CN Acetonitrile 1.829 4.280 -2.450
CH3CF3 Ethane, 1,1,1-trifluoro- 1.955 4.400 -2.445
C2H2 Acetylene 1.096 3.487 -2.391
CHONH2 formamide 1.693 4.080 -2.387
CHONH2 formamide 1.716 4.080 -2.364
CHONH2 formamide 1.716 4.080 -2.364
SO2 Sulfur dioxide 1.586 3.882 -2.297
CH3NH2 methyl amine 1.471 3.754 -2.282
CH3NH2 methyl amine 1.471 3.754 -2.282
GeF4 Germanium tetrafluoride 1.797 4.050 -2.253
SeF6 Selenium hexafluoride 3.122 5.320 -2.197
N2H4 Hydrazine 1.384 3.460 -2.076
O3 Ozone 1.065 3.079 -2.014
CH3OH Methyl alcohol 1.234 3.210 -1.976
CH3OH Methyl alcohol 1.234 3.210 -1.976
HCOOH Formic acid 1.399 3.319 -1.920
H2CO Formaldehyde 0.957 2.770 -1.813
NO2 Nitrogen dioxide 1.164 2.910 -1.747
NO2 Nitrogen dioxide 1.164 2.910 -1.747
N2O Nitrous oxide 1.252 2.998 -1.745
N2O Nitrous oxide 1.252 2.998 -1.745
SiF4 Silicon tetrafluoride 1.576 3.319 -1.743
CH2F2 Methane, difluoro- 1.068 2.761 -1.692
HCN Hydrogen cyanide 0.903 2.593 -1.690
HCN Hydrogen cyanide 0.903 2.593 -1.690
NF3 Nitrogen trifluoride 1.129 2.810 -1.681
CHF3 Methane, trifluoro- 1.145 2.801 -1.656
CF4 Carbon tetrafluoride 1.187 2.824 -1.637
CH4 Methane 0.823 2.448 -1.625
CH4 Methane 0.823 2.448 -1.625
CH3F Methyl fluoride 0.955 2.540 -1.585
CH3F Methyl fluoride 0.955 2.540 -1.585
PF5 Phosphorus pentafluoride 2.123 3.650 -1.527
SF6 Sulfur Hexafluoride 2.963 4.490 -1.527
BF3 Borane, trifluoro- 0.939 2.420 -1.481
CO2 Carbon dioxide 1.038 2.507 -1.469
CO2 Carbon dioxide 1.038 2.507 -1.469
FCN Cyanogen fluoride 1.086 2.550 -1.464
NH3 Ammonia 0.660 2.103 -1.443
NH3 Ammonia 0.660 2.103 -1.443
CO Carbon monoxide 0.693 1.953 -1.260
CO Carbon monoxide 0.693 1.953 -1.260
NO Nitric oxide 0.551 1.698 -1.147
NO Nitric oxide 0.551 1.698 -1.147
O2 Oxygen diatomic 0.431 1.562 -1.131
H2O Water 0.422 1.501 -1.079
N2 Nitrogen diatomic 0.633 1.710 -1.077
N2 Nitrogen diatomic 0.633 1.710 -1.077
N2 Nitrogen diatomic 0.633 1.710 -1.077
CO Carbon monoxide 0.962 1.953 -0.991
MgO magnesium oxide 2.069 1.750 0.319
CaO Calcium monoxide 8.081 2.841 5.240