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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 LSDA/3-21G

species name calculated experimental difference
HCCCl Chloroacetylene 3.447    
NaLi lithium sodium 33.547 39.999 -6.453
C16H10 Pyrene 24.026 29.720 -5.694
CHBr3 bromoform 6.775 11.840 -5.065
CH3CHClCH2CH3 Butane, 2-chloro- 7.479 12.499 -5.020
C14H10 Anthracene 21.759 26.700 -4.941
TiCl4 Titanium tetrachloride 10.487 15.001 -4.513
PBr3 Phosphorus tribromide 10.088 14.380 -4.292
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.516 11.301 -3.785
C10H8 naphthalene 13.780 17.400 -3.620
(CH3)3CC(CH3)3 tetramethylbutane 12.060 15.610 -3.550
CSe2 Carbon diselenide 7.782 11.269 -3.488
Br2 Bromine diatomic 2.956 6.431 -3.475
BCl3 Borane, trichloro- 5.421 8.700 -3.279
CH2ClCHCl2 1,1,2-trichloroethane 7.034 10.260 -3.226
C9H20 Nonane 14.156 17.370 -3.214
C5H12O 1-Pentanol 8.376 11.581 -3.204
CH2CHCHCH2 1,3-Butadiene 5.684 8.881 -3.196
AsCl3 Arsenous trichloride 8.234 11.370 -3.136
CS2 Carbon disulfide 5.633 8.749 -3.116
C6H5CHCH2 Styrene 11.304 14.409 -3.105
C6H5CHO benzaldehyde 9.730 12.800 -3.071
GeCl4 Germanium Tetrachloride 9.433 12.490 -3.057
C6H5OCH3 Anisole 10.083 13.100 -3.016
CH3CCl3 Ethane, 1,1,1-trichloro- 7.129 10.120 -2.991
CCl4 Carbon tetrachloride 7.014 10.002 -2.988
CHClCCl2 Trichloroethylene 6.775 9.751 -2.975
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.158 8.030 -2.872
C5H11Cl Pentane, 1-chloro- 9.130 12.000 -2.870
C6H5Cl chlorobenzene 9.017 11.861 -2.844
C6H15N triethylamine 10.539 13.380 -2.841
CCl3CHO trichloroacetaldehyde 7.663 10.500 -2.838
CH2CHCHCH2 1,3-Butadiene 6.120 8.881 -2.760
C6H4Cl2 1,3-dichlorobenzene 10.979 13.729 -2.750
C12H10 biphenyl 16.898 19.640 -2.742
C6H5NH2 aniline 8.850 11.581 -2.731
SiCl4 Silane, tetrachloro- 8.553 11.269 -2.716
BrCN Cyanogen bromide 3.108 5.824 -2.715
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.452 8.150 -2.699
CH2Cl2 Methylene chloride 3.970 6.659 -2.690
C6H5OH phenol 8.222 10.909 -2.687
C8H18 Octane 12.568 15.239 -2.671
CHCl3 Chloroform 5.459 8.129 -2.670
CFCl3 Trichloromonofluoromethane 5.590 8.249 -2.659
C6H5F Fluorobenzene 7.543 10.200 -2.657
CH3Br methyl bromide 2.959 5.610 -2.651
C6H4O2 parabenzoquinone 8.579 11.229 -2.650
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.766 8.401 -2.634
C5H5N Pyridine 6.932 9.493 -2.561
C6H5CH3 toluene 9.315 11.861 -2.546
C5H12 Propane, 2,2-dimethyl- 7.726 10.240 -2.513
CH2CCl2 Ethene, 1,1-dichloro- 5.322 7.830 -2.508
CH3CHCl2 Ethane, 1,1-dichloro- 5.668 8.161 -2.493
C6H5NO2 Nitrobenzene 9.776 12.259 -2.483
C6H12 hex-1-ene 9.172 11.650 -2.479
C6H6 Benzene 7.503 9.959 -2.456
HBr hydrogen bromide 1.165 3.616 -2.450
CHFCl2 fluorodichloromethane 4.161 6.611 -2.450
PCl3 Phosphorus trichloride 8.203 10.634 -2.431
H2Se Hydrogen selenide 2.349 4.770 -2.422
C4H5N Pyrrole 5.521 7.940 -2.418
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.483 9.879 -2.396
C6H10 1-Hexyne 8.511 10.900 -2.389
C7H16 heptane 10.985 13.371 -2.386
CCl2O Phosgene 4.413 6.790 -2.376
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.675 8.000 -2.325
Cl2 Chlorine diatomic 2.337 4.610 -2.273
C6H10O cyclohexanone 8.795 11.061 -2.266
CH3CH2Cl Ethyl chloride 4.345 6.590 -2.245
CF2Cl2 difluorodichloromethane 4.144 6.370 -2.227
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.777 8.000 -2.224
C6H5CN phenyl cyanide 9.758 11.981 -2.222
C6H14 Hexane 9.412 11.630 -2.217
CH3SCH3 Dimethyl sulfide 5.336 7.550 -2.214
C4H4O Furan 5.021 7.230 -2.208
C3H7OC3H7 di-n-propyl ether 10.028 12.219 -2.191
CH2CHCH2CH2CH3 1-pentene 7.461 9.650 -2.189
C2H8N2 Ethylenediamine 5.012 7.200 -2.188
C5H10 2-Pentene, (E)- 7.671 9.839 -2.168
C5H10O 3-Pentanone 7.772 9.930 -2.157
C5H10O 2-Pentanone 7.784 9.930 -2.146
C2H4S Thiirane 4.775 6.910 -2.135
C4H4S Thiophene 6.879 9.010 -2.130
C5H12O Propane, 1-ethoxy- 8.566 10.680 -2.114
CH3CH2SH ethanethiol 5.268 7.380 -2.112
C3H7OC3H7 di-n-propyl ether 10.127 12.219 -2.092
CF3Br Bromotrifluoromethane 3.558 5.650 -2.092
Cl2 Chlorine diatomic 2.523 4.610 -2.087
CH3CH2SH ethanethiol 5.304 7.380 -2.075
CH2CHCH2CH2CH3 1-pentene 7.577 9.650 -2.073
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.454 6.499 -2.045
C5H8O Cyclopentanone 7.211 9.250 -2.039
C5H12 Pentane 7.849 9.879 -2.030
C4H6O2 2,3-Butanedione 6.180 8.201 -2.020
CH3CH(NH2)CH3 2-Propanamine 5.755 7.769 -2.014
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.486 6.499 -2.014
NH2CH2CH2CH3 1-Propanamine 5.688 7.700 -2.012
C5H10 Cyclopentane 7.190 9.170 -1.980
C4H2 Diacetylene 4.841 6.811 -1.970
C4H2 Diacetylene 4.841 6.811 -1.970
C3H8O2 Methane, dimethoxy- 5.737 7.700 -1.962
C5H11N Piperidine 8.361 10.320 -1.959
SeF6 Selenium hexafluoride 3.365 5.320 -1.955
CH3COCH2CH3 2-Butanone 6.249 8.190 -1.942
C4H10O Methyl propyl ether 6.920 8.860 -1.940
CHOCHCHCH3 2-Butenal 6.563 8.500 -1.937
CH2ClCH2OH 2-Chloroethanol 4.952 6.880 -1.928
C4H6O2 2,3-Butanedione 6.280 8.201 -1.921
C4H6O2 2,3-Butanedione 6.282 8.201 -1.919
C5H9N Propanenitrile, 2,2-dimethyl- 7.689 9.591 -1.902
CF3Cl Methane, chlorotrifluoro- 2.752 4.650 -1.898
CHOCH2CH2CH3 Butanal 6.293 8.180 -1.887
OCS Carbonyl sulfide 3.213 5.090 -1.877
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.006 7.880 -1.875
C2H5SC2H5 Diethyl sulfide 8.682 10.549 -1.867
C3H7NO dimethylformamide 5.954 7.809 -1.856
C3H7NO dimethylformamide 5.954 7.809 -1.856
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.198 8.049 -1.851
Si2H6 disilane 7.562 9.410 -1.848
CH2CHCH2CH3 1-Butene 5.986 7.830 -1.844
C4H4O2 2-Oxetanone, 4-methylene- 6.160 8.000 -1.841
CH3CH2COOH Propanoic Acid 5.124 6.960 -1.836
CH3CCH propyne 3.721 5.550 -1.829
C4H10O 2-Butanol, (.+/-.)- 6.757 8.570 -1.813
CH2CHCHO Acrolein 4.582 6.379 -1.797
PF3 Phosphorus trifluoride 2.648 4.414 -1.767
CH3CCCH3 2-Butyne 5.715 7.480 -1.766
C4H8O2 Ethyl acetate 6.855 8.620 -1.765
CH3CH2CH2CH3 Butane 6.261 8.020 -1.759
C3H8O3 1,2,3-Propanetriol 6.105 7.860 -1.755
C4H10O 1-Butanol 6.822 8.570 -1.748
CH3CH(CH3)CH3 Isobutane 6.268 8.009 -1.741
CH3CH(CH3)CH3 Isobutane 6.268 8.009 -1.741
CH3Cl Methyl chloride 2.681 4.416 -1.734
C4H5N (E)-2-Butenenitrile 6.478 8.201 -1.723
CH3CH2CH2CH3 Butane 6.305 8.020 -1.715
C4H10O Ethoxy ethane 7.018 8.730 -1.711
CH2CO Ketene 2.707 4.400 -1.693
CH3CHCHCH3 2-Butene, (E)- 6.192 7.880 -1.688
HCOOC2H5 Ethyl formate 5.192 6.880 -1.688
CH3CH2NH2 Ethylamine 4.198 5.870 -1.672
H2S Hydrogen sulfide 1.961 3.631 -1.670
H2S Hydrogen sulfide 1.961 3.631 -1.670
CH2FCl fluorochloromethane 2.844 4.509 -1.666
CH3SOCH3 Dimethyl sulfoxide 6.311 7.969 -1.658
C3H7ONO Propyl nitrite 6.844 8.500 -1.656
C2H6O2S Dimethyl sulfone 6.763 8.401 -1.638
C3H5Cl 1-Propene, 3-chloro- 5.772 7.400 -1.629
C4H8O Furan, tetrahydro- 6.257 7.880 -1.623
CH3CONH2 Acetamide 4.050 5.670 -1.620
C2N2 Cyanogen 3.417 5.015 -1.598
C2N2 Cyanogen 3.417 5.015 -1.598
CH3CH2CHO Propanal 4.759 6.350 -1.591
C2H2 Acetylene 1.897 3.487 -1.590
CH2CHCH3 Propene 4.412 5.990 -1.577
CHF2Cl difluorochloromethane 2.867 4.440 -1.572
HCl Hydrogen chloride 0.945 2.515 -1.570
HCl Hydrogen chloride 0.945 2.515 -1.570
N2H4 Hydrazine 1.900 3.460 -1.560
C4H8O2 1,4-Dioxane 6.876 8.430 -1.554
CH3COCH3 Acetone 4.754 6.270 -1.516
CH3COOH Acetic acid 3.640 5.149 -1.509
C2H6O2 1,2-Ethanediol 4.203 5.710 -1.507
CH3COOCH3 methyl acetate 5.308 6.811 -1.502
C3H6 Cyclopropane 4.141 5.640 -1.499
C3H7ONO Propyl nitrite 7.005 8.500 -1.495
CH2CCH2 allene 4.206 5.690 -1.484
C3H6O3 1,3,5-Trioxane 5.537 7.020 -1.482
O3 Ozone 1.607 3.079 -1.472
CH3NO2 Methane, nitro- 3.340 4.800 -1.460
C2H4 Ethylene 2.735 4.188 -1.453
C2H4 Ethylene 2.735 4.188 -1.453
CHONH2 formamide 2.641 4.080 -1.439
CHONH2 formamide 2.641 4.080 -1.439
CHONH2 formamide 2.641 4.080 -1.438
CH3CF3 Ethane, 1,1,1-trifluoro- 3.005 4.400 -1.394
CH3CHOHCH3 Isopropyl alcohol 5.277 6.670 -1.393
CH3OCH3 Dimethyl ether 3.811 5.160 -1.348
SiH4 Silane 3.439 4.777 -1.339
SiH4 Silane 3.439 4.777 -1.339
CH3CH2OH Ethanol 3.782 5.112 -1.331
NO2 Nitrogen dioxide 1.588 2.910 -1.323
NO2 Nitrogen dioxide 1.588 2.910 -1.323
CF4 Carbon tetrafluoride 1.502 2.824 -1.322
CH3OCHO methyl formate 3.750 5.050 -1.300
GeF4 Germanium tetrafluoride 2.789 4.050 -1.261
N2O Nitrous oxide 1.753 2.998 -1.245
N2O Nitrous oxide 1.753 2.998 -1.245
SO2 Sulfur dioxide 2.652 3.882 -1.231
N(CH3)3 Trimethylamine 5.854 7.076 -1.222
C2H4O Ethylene oxide 3.213 4.431 -1.217
C5H8 Spiropentane 6.843 8.049 -1.206
CHF3 Methane, trifluoro- 1.611 2.801 -1.190
C3H2N2 Malononitrile 4.600 5.790 -1.189
NH3 Ammonia 0.923 2.103 -1.179
NH3 Ammonia 0.923 2.103 -1.179
CH3NHCH3 Dimethylamine 4.286 5.447 -1.162
PH3 Phosphine 3.076 4.237 -1.161
PH3 Phosphine 3.076 4.237 -1.161
HCOOH Formic acid 2.171 3.319 -1.149
C3H8 Propane 4.775 5.921 -1.147
SF6 Sulfur Hexafluoride 3.346 4.490 -1.144
CH3CN Acetonitrile 3.156 4.280 -1.123
CH3NH2 methyl amine 2.631 3.754 -1.123
CH3NH2 methyl amine 2.631 3.754 -1.123
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
HCN Hydrogen cyanide 1.532 2.593 -1.061
HCN Hydrogen cyanide 1.532 2.593 -1.061
SiF4 Silicon tetrafluoride 2.259 3.319 -1.061
CH2F2 Methane, difluoro- 1.707 2.761 -1.053
C2H6 Ethane 3.181 4.226 -1.045
H2CO Formaldehyde 1.770 2.770 -0.999
BF3 Borane, trifluoro- 1.422 2.420 -0.998
C5H12 Butane, 2-methyl- 7.776 8.770 -0.994
PF5 Phosphorus pentafluoride 2.661 3.650 -0.989
CH3OH Methyl alcohol 2.224 3.210 -0.985
CH3OH Methyl alcohol 2.224 3.210 -0.985
C2H6 Ethane 3.259 4.226 -0.967
CH3CHO Acetaldehyde 3.321 4.278 -0.957
CO2 Carbon dioxide 1.555 2.507 -0.953
CO2 Carbon dioxide 1.555 2.507 -0.953
H2O Water 0.640 1.501 -0.861
H2O Water 0.640 1.501 -0.861
FCN Cyanogen fluoride 1.690 2.550 -0.860
NO Nitric oxide 0.877 1.698 -0.821
NO Nitric oxide 0.877 1.698 -0.821
O2 Oxygen diatomic 0.768 1.562 -0.794
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
CH3F Methyl fluoride 1.759 2.540 -0.781
F2 Fluorine diatomic 0.451 1.160 -0.709
F2 Fluorine diatomic 0.451 1.160 -0.709
CH4 Methane 1.741 2.448 -0.707
CH4 Methane 1.742 2.448 -0.706
CO Carbon monoxide 1.260 1.953 -0.693
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
N2 Nitrogen diatomic 1.029 1.710 -0.681
N2 Nitrogen diatomic 1.029 1.710 -0.681
HF Hydrogen fluoride 0.261 0.800 -0.539
HF Hydrogen fluoride 0.261 0.800 -0.539
C10H8 Azulene 15.069 15.520 -0.451
Be Beryllium atom 5.897 5.600 0.297
Be Beryllium atom 5.897 5.600 0.297
MgO magnesium oxide 6.518 1.750 4.768
CaO Calcium monoxide 11.535 2.841 8.695