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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 BLYP/cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 3.976    
NaLi lithium sodium 31.647 39.999 -8.353
CH3CHClCH2CH3 Butane, 2-chloro- 8.629 12.499 -3.870
CSe2 Carbon diselenide 7.965 11.269 -3.304
PBr3 Phosphorus tribromide 11.252 14.380 -3.128
CHBr3 bromoform 8.780 11.840 -3.060
CS2 Carbon disulfide 6.020 8.749 -2.729
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.641 11.301 -2.659
PCl3 Phosphorus trichloride 8.079 10.634 -2.554
AsCl3 Arsenous trichloride 8.851 11.370 -2.519
BCl3 Borane, trichloro- 6.185 8.700 -2.515
GeCl4 Germanium Tetrachloride 10.104 12.490 -2.387
CH2ClCHCl2 1,1,2-trichloroethane 7.953 10.260 -2.307
SiCl4 Silane, tetrachloro- 9.029 11.269 -2.240
CCl4 Carbon tetrachloride 7.786 10.002 -2.216
Br2 Bromine diatomic 4.239 6.431 -2.192
C16H10 Pyrene 27.586 29.720 -2.134
CCl3CHO trichloroacetaldehyde 8.372 10.500 -2.129
CH2CHCHCH2 1,3-Butadiene 6.768 8.881 -2.113
CH2Cl2 Methylene chloride 4.570 6.659 -2.090
CH3CCl3 Ethane, 1,1,1-trichloro- 8.074 10.120 -2.045
CFCl3 Trichloromonofluoromethane 6.221 8.249 -2.028
CHCl3 Chloroform 6.147 8.129 -1.982
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.419 8.401 -1.981
C5H12O 1-Pentanol 9.602 11.581 -1.979
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.100 8.030 -1.931
CHClCCl2 Trichloroethylene 7.825 9.751 -1.926
CHFCl2 fluorodichloromethane 4.687 6.611 -1.924
Cl2 Chlorine diatomic 2.723 4.610 -1.887
Cl2 Chlorine diatomic 2.723 4.610 -1.887
CCl2O Phosgene 4.927 6.790 -1.863
BrCN Cyanogen bromide 3.995 5.824 -1.829
H2Se Hydrogen selenide 2.954 4.770 -1.816
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.348 8.150 -1.803
CH3Br methyl bromide 3.869 5.610 -1.741
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.287 8.000 -1.713
CF2Cl2 difluorodichloromethane 4.696 6.370 -1.675
HBr hydrogen bromide 1.943 3.616 -1.672
CH3CHCl2 Ethane, 1,1-dichloro- 6.493 8.161 -1.667
CH2CHCHCH2 1,3-Butadiene 7.230 8.881 -1.651
(CH3)3CC(CH3)3 tetramethylbutane 13.979 15.610 -1.631
CH2CCl2 Ethene, 1,1-dichloro- 6.203 7.830 -1.627
C14H10 Anthracene 25.080 26.700 -1.620
CF3Br Bromotrifluoromethane 4.036 5.650 -1.615
C2H4S Thiirane 5.309 6.910 -1.601
CH3CH2Cl Ethyl chloride 5.029 6.590 -1.560
C5H11Cl Pentane, 1-chloro- 10.479 12.000 -1.521
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.987 6.499 -1.512
OCS Carbonyl sulfide 3.589 5.090 -1.501
CH3SCH3 Dimethyl sulfide 6.059 7.550 -1.491
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.529 8.000 -1.472
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.030 6.499 -1.469
CH3CH2SH ethanethiol 5.973 7.380 -1.406
PF3 Phosphorus trifluoride 3.009 4.414 -1.406
CF3Cl Methane, chlorotrifluoro- 3.254 4.650 -1.396
C6H5CHO benzaldehyde 11.407 12.800 -1.393
C6H5OCH3 Anisole 11.718 13.100 -1.382
H2S Hydrogen sulfide 2.280 3.631 -1.350
H2S Hydrogen sulfide 2.280 3.631 -1.350
CH2ClCH2OH 2-Chloroethanol 5.537 6.880 -1.343
Cl Chlorine atom 0.837 2.180 -1.343
Cl Chlorine atom 0.837 2.180 -1.343
CH3CH2SH ethanethiol 6.039 7.380 -1.341
C5H5N Pyridine 8.158 9.493 -1.335
C6H5F Fluorobenzene 8.894 10.200 -1.306
C6H4Cl2 1,3-dichlorobenzene 12.431 13.729 -1.298
C4H5N Pyrrole 6.658 7.940 -1.282
C6H5OH phenol 9.638 10.909 -1.271
O3 Ozone 1.815 3.079 -1.265
CH3Cl Methyl chloride 3.152 4.416 -1.263
C6H5Cl chlorobenzene 10.598 11.861 -1.263
CH2FCl fluorochloromethane 3.247 4.509 -1.262
C5H12 Propane, 2,2-dimethyl- 8.999 10.240 -1.241
C6H4O2 parabenzoquinone 9.997 11.229 -1.232
C4H4O Furan 6.003 7.230 -1.227
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.671 9.879 -1.209
HCl Hydrogen chloride 1.316 2.515 -1.198
HCl Hydrogen chloride 1.316 2.515 -1.198
C2H8N2 Ethylenediamine 6.012 7.200 -1.189
CH2CO Ketene 3.248 4.400 -1.151
C6H5CHCH2 Styrene 13.258 14.409 -1.151
CHF2Cl difluorochloromethane 3.289 4.440 -1.151
C2H6O2S Dimethyl sulfone 7.253 8.401 -1.148
C4H4S Thiophene 7.880 9.010 -1.129
CH3CCH propyne 4.423 5.550 -1.127
C6H15N triethylamine 12.280 13.380 -1.100
C6H6 Benzene 8.868 9.959 -1.092
Ar Argon atom 0.587 1.664 -1.077
C2H2 Acetylene 2.425 3.487 -1.061
CH3CH(NH2)CH3 2-Propanamine 6.709 7.769 -1.061
C9H20 Nonane 16.316 17.370 -1.055
SO2 Sulfur dioxide 2.829 3.882 -1.054
NH2CH2CH2CH3 1-Propanamine 6.652 7.700 -1.047
NO2 Nitrogen dioxide 1.892 2.910 -1.018
NO2 Nitrogen dioxide 1.892 2.910 -1.018
C6H12 hex-1-ene 10.633 11.650 -1.017
C2N2 Cyanogen 4.003 5.015 -1.012
C2N2 Cyanogen 4.003 5.015 -1.012
C6H10 1-Hexyne 9.908 10.900 -0.993
CH3CH2COOH Propanoic Acid 5.971 6.960 -0.990
N2H4 Hydrazine 2.475 3.460 -0.985
C5H10 2-Pentene, (E)- 8.858 9.839 -0.981
C5H8O Cyclopentanone 8.270 9.250 -0.979
C6H10O cyclohexanone 10.085 11.061 -0.975
C5H10O 3-Pentanone 8.957 9.930 -0.973
C4H6O2 2,3-Butanedione 7.232 8.201 -0.968
SeF6 Selenium hexafluoride 4.359 5.320 -0.961
C4H4O2 2-Oxetanone, 4-methylene- 7.043 8.000 -0.957
CH2CHCHO Acrolein 5.428 6.379 -0.952
CH2CHCH2CH2CH3 1-pentene 8.705 9.650 -0.945
CH3COCH2CH3 2-Butanone 7.249 8.190 -0.941
CH3NO2 Methane, nitro- 3.875 4.800 -0.925
CH3CH2NH2 Ethylamine 4.946 5.870 -0.924
C6H5NO2 Nitrobenzene 11.338 12.259 -0.921
N2O Nitrous oxide 2.078 2.998 -0.920
N2O Nitrous oxide 2.078 2.998 -0.920
C2H4 Ethylene 3.270 4.188 -0.918
C2H4 Ethylene 3.270 4.188 -0.918
CH3SOCH3 Dimethyl sulfoxide 7.060 7.969 -0.909
C2H6O2 1,2-Ethanediol 4.801 5.710 -0.909
C4H10O Methyl propyl ether 7.953 8.860 -0.907
C5H10 Cyclopentane 8.263 9.170 -0.906
CH3CCCH3 2-Butyne 6.578 7.480 -0.902
CHOCHCHCH3 2-Butenal 7.598 8.500 -0.902
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.152 8.049 -0.898
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.984 7.880 -0.896
C3H7NO dimethylformamide 6.915 7.809 -0.894
C3H7NO dimethylformamide 6.915 7.809 -0.894
C5H10O 2-Pentanone 9.045 9.930 -0.885
CH3COOH Acetic acid 4.264 5.149 -0.885
C4H2 Diacetylene 5.936 6.811 -0.875
C4H2 Diacetylene 5.936 6.811 -0.875
CHOCH2CH2CH3 Butanal 7.313 8.180 -0.867
C3H8O2 Methane, dimethoxy- 6.837 7.700 -0.862
NF3 Nitrogen trifluoride 1.949 2.810 -0.861
CF4 Carbon tetrafluoride 1.964 2.824 -0.860
Si2H6 disilane 8.553 9.410 -0.856
C5H12O Propane, 1-ethoxy- 9.827 10.680 -0.852
SF6 Sulfur Hexafluoride 3.641 4.490 -0.849
CH2CHCH2CH2CH3 1-pentene 8.809 9.650 -0.841
C3H8O3 1,2,3-Propanetriol 7.019 7.860 -0.841
CH2CHCH2CH3 1-Butene 6.995 7.830 -0.836
C3H6 Cyclopropane 4.808 5.640 -0.832
CH2CHCH3 Propene 5.163 5.990 -0.826
C5H12 Pentane 9.056 9.879 -0.824
CHONH2 formamide 3.259 4.080 -0.820
CHONH2 formamide 3.259 4.080 -0.820
C5H11N Piperidine 9.499 10.320 -0.820
CHONH2 formamide 3.264 4.080 -0.815
CHF3 Methane, trifluoro- 1.997 2.801 -0.804
CH3CH2CHO Propanal 5.546 6.350 -0.804
CH3CF3 Ethane, 1,1,1-trifluoro- 3.599 4.400 -0.801
CH3CH2CH2CH3 Butane 7.220 8.020 -0.800
CH3CH2OH Ethanol 4.325 5.112 -0.788
B Boron atom 2.248 3.030 -0.782
C2H4O Ethylene oxide 3.653 4.431 -0.778
C6H14 Hexane 10.857 11.630 -0.773
CH3CONH2 Acetamide 4.900 5.670 -0.770
C4H8O Furan, tetrahydro- 7.114 7.880 -0.767
CH3COOCH3 methyl acetate 6.046 6.811 -0.765
CH3OCH3 Dimethyl ether 4.397 5.160 -0.763
C4H10O 2-Butanol, (.+/-.)- 7.807 8.570 -0.763
C3H5Cl 1-Propene, 3-chloro- 6.645 7.400 -0.755
C8H18 Octane 14.485 15.239 -0.755
CH3OCHO methyl formate 4.296 5.050 -0.755
C4H10O 1-Butanol 7.817 8.570 -0.753
HCOOC2H5 Ethyl formate 6.128 6.880 -0.752
CH2F2 Methane, difluoro- 2.009 2.761 -0.751
C4H5N (E)-2-Butenenitrile 7.458 8.201 -0.743
CH3CH2CH2CH3 Butane 7.279 8.020 -0.741
CH3CH(CH3)CH3 Isobutane 7.272 8.009 -0.738
CH3CH(CH3)CH3 Isobutane 7.272 8.009 -0.738
C5H11N Piperidine 9.588 10.320 -0.732
CH2CCH2 allene 4.960 5.690 -0.730
C4H8O2 Ethyl acetate 7.891 8.620 -0.729
C3H7OC3H7 di-n-propyl ether 11.491 12.219 -0.728
C Carbon atom 1.033 1.760 -0.727
HCN Hydrogen cyanide 1.872 2.593 -0.722
HCN Hydrogen cyanide 1.872 2.593 -0.722
CH3CHCHCH3 2-Butene, (E)- 7.161 7.880 -0.720
CH3COCH3 Acetone 5.555 6.270 -0.715
GeF4 Germanium tetrafluoride 3.336 4.050 -0.714
HCOOH Formic acid 2.606 3.319 -0.714
NH3 Ammonia 1.393 2.103 -0.710
NH3 Ammonia 1.393 2.103 -0.710
C7H16 heptane 12.662 13.371 -0.709
C5H9N Propanenitrile, 2,2-dimethyl- 8.882 9.591 -0.708
PH3 Phosphine 3.539 4.237 -0.698
PH3 Phosphine 3.539 4.237 -0.698
SiH4 Silane 4.085 4.777 -0.693
SiH4 Silane 4.085 4.777 -0.693
H2CO Formaldehyde 2.091 2.770 -0.679
C4H10O Ethoxy ethane 8.051 8.730 -0.678
C2H5SC2H5 Diethyl sulfide 9.882 10.549 -0.667
H2O Water 0.838 1.501 -0.663
CH3OH Methyl alcohol 2.547 3.210 -0.663
CH3OH Methyl alcohol 2.547 3.210 -0.662
C3H6O3 1,3,5-Trioxane 6.363 7.020 -0.657
C3H7ONO Propyl nitrite 7.853 8.500 -0.647
O2 Oxygen diatomic 0.919 1.562 -0.643
O2 Oxygen diatomic 0.919 1.562 -0.643
CO2 Carbon dioxide 1.872 2.507 -0.635
CO2 Carbon dioxide 1.872 2.507 -0.635
CH3NH2 methyl amine 3.119 3.754 -0.634
CH3NH2 methyl amine 3.119 3.754 -0.634
NO Nitric oxide 1.065 1.698 -0.633
NO Nitric oxide 1.065 1.698 -0.633
CH3CN Acetonitrile 3.653 4.280 -0.627
C3H7OH 1-Propanol 6.048 6.670 -0.622
BF3 Borane, trifluoro- 1.804 2.420 -0.616
C6H5CN phenyl cyanide 11.374 11.981 -0.607
C3H7OC3H7 di-n-propyl ether 11.616 12.219 -0.604
C4H8O2 1,4-Dioxane 7.834 8.430 -0.597
CH3CHOHCH3 Isopropyl alcohol 6.095 6.670 -0.575
H Hydrogen atom 0.095 0.667 -0.572
H Hydrogen atom 0.095 0.667 -0.572
C3H7ONO Propyl nitrite 7.936 8.500 -0.564
SiF4 Silicon tetrafluoride 2.761 3.319 -0.559
N Nitrogen atom 0.545 1.100 -0.555
PF5 Phosphorus pentafluoride 3.104 3.650 -0.546
O Oxygen atom 0.267 0.802 -0.535
F2 Fluorine diatomic 0.627 1.160 -0.533
F2 Fluorine diatomic 0.627 1.160 -0.533
C2H6 Ethane 3.695 4.226 -0.531
FCN Cyanogen fluoride 2.021 2.550 -0.529
CH3F Methyl fluoride 2.022 2.540 -0.518
CH3F Methyl fluoride 2.022 2.540 -0.518
CO Carbon monoxide 1.456 1.953 -0.497
CO Carbon monoxide 1.456 1.953 -0.497
N2 Nitrogen diatomic 1.232 1.710 -0.478
N2 Nitrogen diatomic 1.232 1.710 -0.478
N2 Nitrogen diatomic 1.232 1.710 -0.478
CH3NHCH3 Dimethylamine 4.974 5.447 -0.473
C2H6 Ethane 3.764 4.226 -0.462
C3H2N2 Malononitrile 5.340 5.790 -0.450
F Fluorine atom 0.138 0.557 -0.419
F Fluorine atom 0.138 0.557 -0.419
CH4 Methane 2.032 2.448 -0.416
CH4 Methane 2.032 2.448 -0.416
HF Hydrogen fluoride 0.392 0.800 -0.408
HF Hydrogen fluoride 0.392 0.800 -0.408
C3H8 Propane 5.519 5.921 -0.402
CH3CHO Acetaldehyde 3.894 4.278 -0.384
HD Deuterium hydride 0.455 0.791 -0.335
H2 Hydrogen diatomic 0.455 0.787 -0.332
H2 Hydrogen diatomic 0.455 0.787 -0.332
D2 Deuterium diatomic 0.455 0.783 -0.328
N(CH3)3 Trimethylamine 6.839 7.076 -0.237
CO Carbon monoxide 1.760 1.953 -0.193
He Helium atom 0.046 0.208 -0.163
H2+ Hydrogen cation 0.354 0.469 -0.116
H2+ Hydrogen cation 0.354 0.469 -0.115
C5H8 Spiropentane 7.981 8.049 -0.068
C12H10 biphenyl 19.647 19.640 0.007
C5H12 Butane, 2-methyl- 8.988 8.770 0.218
C10H8 Azulene 17.412 15.520 1.892