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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 B3LYP/6-31G

species name calculated experimental difference
HCCCl Chloroacetylene 3.400    
NaLi lithium sodium 30.716 39.999 -9.284
Li Lithium atom 19.367 24.330 -4.963
C16H10 Pyrene 24.858 29.720 -4.862
CH3CHClCH2CH3 Butane, 2-chloro- 7.734 12.499 -4.765
CHBr3 bromoform 7.118 11.840 -4.722
C14H10 Anthracene 22.467 26.700 -4.232
CSe2 Carbon diselenide 7.204 11.269 -4.065
PBr3 Phosphorus tribromide 10.508 14.380 -3.872
TiCl4 Titanium tetrachloride 11.157 15.001 -3.843
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.787 11.301 -3.514
(CH3)3CC(CH3)3 tetramethylbutane 12.384 15.610 -3.226
BCl3 Borane, trichloro- 5.601 8.700 -3.099
Br2 Bromine diatomic 3.336 6.431 -3.096
C5H12O 1-Pentanol 8.546 11.581 -3.035
CH2ClCHCl2 1,1,2-trichloroethane 7.329 10.260 -2.932
GeCl4 Germanium Tetrachloride 9.575 12.490 -2.915
C9H20 Nonane 14.469 17.370 -2.901
CH2CHCHCH2 1,3-Butadiene 5.984 8.881 -2.897
CS2 Carbon disulfide 5.985 8.749 -2.763
CCl3CHO trichloroacetaldehyde 7.741 10.500 -2.760
CCl4 Carbon tetrachloride 7.310 10.002 -2.692
CH3CCl3 Ethane, 1,1,1-trichloro- 7.447 10.120 -2.673
C6H5OCH3 Anisole 10.437 13.100 -2.663
CHClCCl2 Trichloroethylene 7.108 9.751 -2.643
C6H5CHCH2 Styrene 11.779 14.409 -2.631
AsCl3 Arsenous trichloride 8.752 11.370 -2.618
C6H15N triethylamine 10.769 13.380 -2.610
C6H4Cl2 1,3-dichlorobenzene 11.146 13.729 -2.584
C5H11Cl Pentane, 1-chloro- 9.421 12.000 -2.579
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.467 8.030 -2.563
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.850 8.401 -2.551
Na Sodium atom 21.568 24.110 -2.542
CH2Cl2 Methylene chloride 4.162 6.659 -2.497
BrCN Cyanogen bromide 3.335 5.824 -2.488
CHCl3 Chloroform 5.682 8.129 -2.448
CH2CHCHCH2 1,3-Butadiene 6.434 8.881 -2.447
CH3Br methyl bromide 3.173 5.610 -2.437
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.728 8.150 -2.422
CFCl3 Trichloromonofluoromethane 5.845 8.249 -2.405
HBr hydrogen bromide 1.223 3.616 -2.392
C6H5Cl chlorobenzene 9.470 11.861 -2.391
C8H18 Octane 12.854 15.239 -2.386
H2Se Hydrogen selenide 2.411 4.770 -2.359
C6H5NH2 aniline 9.242 11.581 -2.338
C6H5OH phenol 8.585 10.909 -2.324
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.692 8.000 -2.308
CHFCl2 fluorodichloromethane 4.315 6.611 -2.296
CF3Br Bromotrifluoromethane 3.365 5.650 -2.285
C5H12 Propane, 2,2-dimethyl- 7.955 10.240 -2.285
C6H5F Fluorobenzene 7.931 10.200 -2.269
CH2CCl2 Ethene, 1,1-dichloro- 5.586 7.830 -2.244
CH3CHCl2 Ethane, 1,1-dichloro- 5.917 8.161 -2.243
C6H12 hex-1-ene 9.435 11.650 -2.215
SiCl4 Silane, tetrachloro- 9.064 11.269 -2.205
PCl3 Phosphorus trichloride 8.449 10.634 -2.185
C12H10 biphenyl 17.459 19.640 -2.181
C5H5N Pyridine 7.324 9.493 -2.169
C6H10 1-Hexyne 8.733 10.900 -2.168
C6H5CH3 toluene 9.708 11.861 -2.153
C7H16 heptane 11.243 13.371 -2.128
CCl2O Phosgene 4.704 6.790 -2.086
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.800 9.879 -2.080
C4H5N Pyrrole 5.882 7.940 -2.057
C6H6 Benzene 7.903 9.959 -2.057
CH3CH2Cl Ethyl chloride 4.533 6.590 -2.056
Cl2 Chlorine diatomic 2.578 4.610 -2.032
Cl2 Chlorine diatomic 2.579 4.610 -2.031
C2H8N2 Ethylenediamine 5.182 7.200 -2.018
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.501 6.499 -1.998
CF2Cl2 difluorodichloromethane 4.375 6.370 -1.996
C3H7OC3H7 di-n-propyl ether 10.226 12.219 -1.993
C6H14 Hexane 9.641 11.630 -1.988
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.511 6.499 -1.988
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.015 8.000 -1.985
C6H10O cyclohexanone 9.085 11.061 -1.976
C5H10 2-Pentene, (E)- 7.871 9.839 -1.968
C6H4O2 parabenzoquinone 9.271 11.229 -1.958
C5H12O Propane, 1-ethoxy- 8.741 10.680 -1.939
CH2CHCH2CH2CH3 1-pentene 7.730 9.650 -1.919
CH3SCH3 Dimethyl sulfide 5.633 7.550 -1.917
Si2H6 disilane 7.514 9.410 -1.896
CH3CH(NH2)CH3 2-Propanamine 5.877 7.769 -1.893
C4H4O Furan 5.343 7.230 -1.887
CH2ClCH2OH 2-Chloroethanol 4.994 6.880 -1.886
C3H7OC3H7 di-n-propyl ether 10.338 12.219 -1.881
NH2CH2CH2CH3 1-Propanamine 5.841 7.700 -1.858
CH3CH2SH ethanethiol 5.542 7.380 -1.838
C2H4S Thiirane 5.077 6.910 -1.833
CH2CHCH2CH2CH3 1-pentene 7.820 9.650 -1.830
C5H12 Pentane 8.050 9.879 -1.829
C5H11N Piperidine 8.494 10.320 -1.826
CH3CH2SH ethanethiol 5.563 7.380 -1.817
C3H8O2 Methane, dimethoxy- 5.898 7.700 -1.801
C4H10O Methyl propyl ether 7.063 8.860 -1.797
C5H8O Cyclopentanone 7.455 9.250 -1.795
C5H10 Cyclopentane 7.406 9.170 -1.764
C5H11N Piperidine 8.558 10.320 -1.762
CH3COCH2CH3 2-Butanone 6.452 8.190 -1.738
C4H2 Diacetylene 5.077 6.811 -1.734
C4H2 Diacetylene 5.077 6.811 -1.734
C4H4S Thiophene 7.280 9.010 -1.730
C4H6O2 2,3-Butanedione 6.487 8.201 -1.713
CH3CCCH3 2-Butyne 5.779 7.480 -1.702
CH3CCH propyne 3.852 5.550 -1.698
Cl Chlorine atom 0.495 2.180 -1.685
C6H5CN phenyl cyanide 10.299 11.981 -1.682
CHOCH2CH2CH3 Butanal 6.498 8.180 -1.681
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.209 7.880 -1.671
C4H10O 2-Butanol, (.+/-.)- 6.901 8.570 -1.669
CF3Cl Methane, chlorotrifluoro- 2.985 4.650 -1.665
C3H7NO dimethylformamide 6.148 7.809 -1.662
C3H7NO dimethylformamide 6.148 7.809 -1.662
C3H8O3 1,2,3-Propanetriol 6.200 7.860 -1.660
CHOCHCHCH3 2-Butenal 6.852 8.500 -1.648
CH2CHCH2CH3 1-Butene 6.204 7.830 -1.627
C4H10O 1-Butanol 6.961 8.570 -1.608
CH3CH2COOH Propanoic Acid 5.358 6.960 -1.603
CH3CH2CH2CH3 Butane 6.427 8.020 -1.592
C5H9N Propanenitrile, 2,2-dimethyl- 8.003 9.591 -1.587
CH3Cl Methyl chloride 2.830 4.416 -1.586
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.469 8.049 -1.581
C4H10O Ethoxy ethane 7.155 8.730 -1.575
CH2FCl fluorochloromethane 2.936 4.509 -1.574
C3H8O2 Methane, dimethoxy- 6.127 7.700 -1.572
CH3CH2NH2 Ethylamine 4.299 5.870 -1.570
CH3CH(CH3)CH3 Isobutane 6.447 8.009 -1.563
CH3CH(CH3)CH3 Isobutane 6.447 8.009 -1.563
OCS Carbonyl sulfide 3.535 5.090 -1.555
CH3CH2CH2CH3 Butane 6.474 8.020 -1.545
H2S Hydrogen sulfide 2.092 3.631 -1.539
H2S Hydrogen sulfide 2.092 3.631 -1.539
C4H8O2 Ethyl acetate 7.091 8.620 -1.529
CH3CHCHCH3 2-Butene, (E)- 6.353 7.880 -1.527
C4H4O2 2-Oxetanone, 4-methylene- 6.483 8.000 -1.517
HCl Hydrogen chloride 1.019 2.515 -1.496
HCl Hydrogen chloride 1.019 2.515 -1.496
C2H5SC2H5 Diethyl sulfide 9.062 10.549 -1.487
CH2CHCHO Acrolein 4.897 6.379 -1.482
C4H8O Furan, tetrahydro- 6.400 7.880 -1.481
C2H6O2 1,2-Ethanediol 4.257 5.710 -1.453
CHF2Cl difluorochloromethane 2.987 4.440 -1.453
CH2CO Ketene 2.959 4.400 -1.441
C4H5N (E)-2-Butenenitrile 6.761 8.201 -1.440
N2H4 Hydrazine 2.022 3.460 -1.439
C2H2 Acetylene 2.048 3.487 -1.438
C4H8O2 1,4-Dioxane 6.999 8.430 -1.431
Ar Argon atom 0.243 1.664 -1.421
CH3CH2CHO Propanal 4.938 6.350 -1.412
CH2CHCH3 Propene 4.581 5.990 -1.409
PF3 Phosphorus trifluoride 3.007 4.414 -1.408
C3H7ONO Propyl nitrite 7.100 8.500 -1.400
SiH4 Silane 3.406 4.777 -1.371
SiH4 Silane 3.406 4.777 -1.371
CH3CONH2 Acetamide 4.300 5.670 -1.370
CH3COOCH3 methyl acetate 5.463 6.811 -1.347
CH3COCH3 Acetone 4.945 6.270 -1.325
C3H5Cl 1-Propene, 3-chloro- 6.077 7.400 -1.323
C3H6 Cyclopropane 4.328 5.640 -1.312
CH3CHOHCH3 Isopropyl alcohol 5.366 6.670 -1.304
CH3COOH Acetic acid 3.846 5.149 -1.304
C2H4 Ethylene 2.886 4.188 -1.301
C2H4 Ethylene 2.886 4.188 -1.301
C3H7ONO Propyl nitrite 7.217 8.500 -1.282
C3H7OH 1-Propanol 5.388 6.670 -1.282
CH3CH2OH Ethanol 3.846 5.112 -1.266
CH3OCH3 Dimethyl ether 3.897 5.160 -1.263
C3H6O3 1,3,5-Trioxane 5.760 7.020 -1.259
C2N2 Cyanogen 3.760 5.015 -1.255
C2N2 Cyanogen 3.760 5.015 -1.255
CH2CCH2 allene 4.437 5.690 -1.253
CHONH2 formamide 2.837 4.080 -1.243
CHONH2 formamide 2.837 4.080 -1.243
O3 Ozone 1.854 3.079 -1.226
GeF4 Germanium tetrafluoride 2.845 4.050 -1.205
HCOOC2H5 Ethyl formate 5.687 6.880 -1.194
CH3NO2 Methane, nitro- 3.614 4.800 -1.186
CH3CF3 Ethane, 1,1,1-trifluoro- 3.214 4.400 -1.185
CH3OCHO methyl formate 3.890 5.050 -1.160
PH3 Phosphine 3.106 4.237 -1.130
PH3 Phosphine 3.106 4.237 -1.130
NH3 Ammonia 0.996 2.103 -1.106
NH3 Ammonia 0.996 2.103 -1.106
C2H4O Ethylene oxide 3.359 4.431 -1.072
C2H6O2S Dimethyl sulfone 7.339 8.401 -1.062
CH3NHCH3 Dimethylamine 4.386 5.447 -1.061
CH3NH2 methyl amine 2.694 3.754 -1.060
CH3NH2 methyl amine 2.694 3.754 -1.060
CF4 Carbon tetrafluoride 1.777 2.824 -1.047
N(CH3)3 Trimethylamine 6.033 7.076 -1.042
B Boron atom 1.990 3.030 -1.040
SeF6 Selenium hexafluoride 4.286 5.320 -1.033
NO2 Nitrogen dioxide 1.880 2.910 -1.030
NO2 Nitrogen dioxide 1.880 2.910 -1.030
CHF3 Methane, trifluoro- 1.772 2.801 -1.028
C3H8 Propane 4.911 5.921 -1.010
CH2F2 Methane, difluoro- 1.772 2.761 -0.988
HCOOH Formic acid 2.340 3.319 -0.979
N2O Nitrous oxide 2.033 2.998 -0.964
N2O Nitrous oxide 2.033 2.998 -0.964
CH3CN Acetonitrile 3.329 4.280 -0.951
CH3OH Methyl alcohol 2.260 3.210 -0.949
CH3OH Methyl alcohol 2.261 3.210 -0.949
C2H6 Ethane 3.279 4.226 -0.948
BF3 Borane, trifluoro- 1.495 2.420 -0.925
H2CO Formaldehyde 1.858 2.770 -0.912
H2CO Formaldehyde 1.858 2.770 -0.912
HCN Hydrogen cyanide 1.683 2.593 -0.910
HCN Hydrogen cyanide 1.683 2.593 -0.910
NF3 Nitrogen trifluoride 1.917 2.810 -0.892
C5H8 Spiropentane 7.163 8.049 -0.886
C3H2N2 Malononitrile 4.912 5.790 -0.878
C2H6 Ethane 3.357 4.226 -0.869
CH3CHO Acetaldehyde 3.449 4.278 -0.829
H2O Water 0.674 1.501 -0.827
SiF4 Silicon tetrafluoride 2.496 3.319 -0.823
C Carbon atom 0.958 1.760 -0.802
C5H12 Butane, 2-methyl- 7.978 8.770 -0.792
SO2 Sulfur dioxide 3.112 3.882 -0.770
CH3F Methyl fluoride 1.784 2.540 -0.756
CH3F Methyl fluoride 1.784 2.540 -0.756
O2 Oxygen diatomic 0.831 1.562 -0.731
CO2 Carbon dioxide 1.786 2.507 -0.721
CO2 Carbon dioxide 1.786 2.507 -0.721
FCN Cyanogen fluoride 1.881 2.550 -0.669
NO Nitric oxide 1.038 1.698 -0.661
NO Nitric oxide 1.038 1.698 -0.661
CH4 Methane 1.796 2.448 -0.652
CH4 Methane 1.796 2.448 -0.652
O2 Oxygen diatomic 0.919 1.562 -0.643
O2 Oxygen diatomic 0.919 1.562 -0.643
CO Carbon monoxide 1.371 1.953 -0.582
CO Carbon monoxide 1.371 1.953 -0.582
O Oxygen atom 0.227 0.802 -0.575
N Nitrogen atom 0.529 1.100 -0.571
F2 Fluorine diatomic 0.597 1.160 -0.563
F2 Fluorine diatomic 0.597 1.160 -0.563
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
HF Hydrogen fluoride 0.291 0.800 -0.510
HF Hydrogen fluoride 0.291 0.800 -0.510
F Fluorine atom 0.092 0.557 -0.465
F Fluorine atom 0.092 0.557 -0.465
PF5 Phosphorus pentafluoride 3.248 3.650 -0.402
Ne Neon atom 0.035 0.381 -0.346
Ne Neon atom 0.035 0.381 -0.346
Be Beryllium atom 5.321 5.600 -0.279
Be Beryllium atom 5.321 5.600 -0.279
CO Carbon monoxide 1.687 1.953 -0.266
SF6 Sulfur Hexafluoride 4.397 4.490 -0.093
C10H8 Azulene 15.844 15.520 0.324
MgO magnesium oxide 7.257 1.750 5.507
CaO Calcium monoxide 14.325 2.841 11.484