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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 B2PLYP/6-31G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.648    
HCCCl Chloroacetylene 3.648    
NaLi lithium sodium 31.831 39.999 -8.169
CH3CHClCH2CH3 Butane, 2-chloro- 7.719 12.499 -4.780
C14H10 Anthracene 22.498 26.700 -4.202
Li Lithium atom 20.531 24.330 -3.799
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.765 11.301 -3.535
PBr3 Phosphorus tribromide 11.010 14.380 -3.370
(CH3)3CC(CH3)3 tetramethylbutane 12.281 15.610 -3.329
C5H12O 1-Pentanol 8.498 11.581 -3.082
PCl3 Phosphorus trichloride 7.571 10.634 -3.063
PCl3 Phosphorus trichloride 7.571 10.634 -3.062
CHBr3 bromoform 8.812 11.840 -3.028
CHBr3 bromoform 8.813 11.840 -3.027
SiCl4 Silane, tetrachloro- 8.272 11.269 -2.998
C9H20 Nonane 14.372 17.370 -2.998
C10H8 naphthalene 14.456 17.400 -2.944
CH2ClCHCl2 1,1,2-trichloroethane 7.347 10.260 -2.913
CSe2 Carbon diselenide 8.441 11.269 -2.829
BCl3 Borane, trichloro- 5.898 8.700 -2.802
AsCl3 Arsenous trichloride 8.571 11.370 -2.800
CCl4 Carbon tetrachloride 7.287 10.002 -2.715
CH3CCl3 Ethane, 1,1,1-trichloro- 7.433 10.120 -2.686
C6H5CHCH2 Styrene 11.751 14.409 -2.659
C5H11Cl Pentane, 1-chloro- 9.368 12.000 -2.632
C6H5OCH3 Anisole 10.481 13.100 -2.619
TiCl4 Titanium tetrachloride 12.397 15.001 -2.604
C6H5CHO benzaldehyde 10.286 12.800 -2.515
CH2CHCHCH2 1,3-Butadiene 6.369 8.881 -2.512
C8H18 Octane 12.767 15.239 -2.473
CS2 Carbon disulfide 6.322 8.749 -2.427
CHClCCl2 Trichloroethylene 7.360 9.751 -2.390
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.030 8.401 -2.371
CHCl3 Chloroform 5.764 8.129 -2.365
CHCl3 Chloroform 5.765 8.129 -2.365
CH2Cl2 Methylene chloride 4.296 6.659 -2.363
CH2Cl2 Methylene chloride 4.297 6.659 -2.363
C5H12 Propane, 2,2-dimethyl- 7.893 10.240 -2.346
C6H4Cl2 1,3-dichlorobenzene 11.384 13.729 -2.345
CFCl3 Trichloromonofluoromethane 5.937 8.249 -2.313
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.718 8.030 -2.313
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.718 8.030 -2.313
C6H12 hex-1-ene 9.369 11.650 -2.281
C6H12 hex-1-ene 9.369 11.650 -2.281
Si2H6 disilane 7.148 9.410 -2.262
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.902 8.150 -2.248
C6H5Cl chlorobenzene 9.644 11.861 -2.217
C6H5OH phenol 8.693 10.909 -2.216
C7H16 heptane 11.168 13.371 -2.202
C6H5NH2 aniline 9.382 11.581 -2.198
CH3CHCl2 Ethane, 1,1-dichloro- 5.963 8.161 -2.198
CH3CHCl2 Ethane, 1,1-dichloro- 5.963 8.161 -2.198
C6H10 1-Hexyne 8.712 10.900 -2.189
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.817 8.000 -2.184
C12H10 biphenyl 17.475 19.640 -2.165
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.737 9.879 -2.142
CHFCl2 fluorodichloromethane 4.472 6.611 -2.138
CHFCl2 fluorodichloromethane 4.472 6.611 -2.138
C6H5F Fluorobenzene 8.083 10.200 -2.117
C6H5CH3 toluene 9.776 11.861 -2.084
C5H5N Pyridine 7.411 9.493 -2.083
CH2CCl2 Ethene, 1,1-dichloro- 5.756 7.830 -2.074
CH2CCl2 Ethene, 1,1-dichloro- 5.756 7.830 -2.074
C6H14 Hexane 9.578 11.630 -2.051
C5H12O Propane, 1-ethoxy- 8.635 10.680 -2.045
C6H4O2 parabenzoquinone 9.194 11.229 -2.035
C6H10O cyclohexanone 9.037 11.061 -2.024
C5H10 2-Pentene, (E)- 7.820 9.839 -2.019
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.991 8.000 -2.009
CH3CH2Cl Ethyl chloride 4.583 6.590 -2.007
CH3CH2Cl Ethyl chloride 4.583 6.590 -2.006
CH3SCH3 Dimethyl sulfide 5.548 7.550 -2.002
CH3SCH3 Dimethyl sulfide 5.549 7.550 -2.001
C2H6O2S Dimethyl sulfone 6.411 8.401 -1.989
CCl2O Phosgene 4.802 6.790 -1.987
CCl2O Phosgene 4.803 6.790 -1.987
C6H6 Benzene 7.993 9.959 -1.966
C4H5N Pyrrole 5.976 7.940 -1.964
C5H10O 3-Pentanone 7.980 9.930 -1.950
CH3CH2SH ethanethiol 5.461 7.380 -1.918
CH3CH2SH ethanethiol 5.462 7.380 -1.918
C5H10O 2-Pentanone 8.025 9.930 -1.905
Cl2 Chlorine diatomic 2.706 4.610 -1.904
C5H11N Piperidine 8.424 10.320 -1.895
C2H4S Thiirane 5.024 6.910 -1.886
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.614 6.499 -1.886
C2H4S Thiirane 5.024 6.910 -1.886
CH3CH(NH2)CH3 2-Propanamine 5.884 7.769 -1.886
CH3CH2SH ethanethiol 5.494 7.380 -1.886
CH3CH(NH2)CH3 2-Propanamine 5.884 7.769 -1.885
C2H8N2 Ethylenediamine 5.319 7.200 -1.881
C5H12 Pentane 8.000 9.879 -1.880
CH2CHCH2CH2CH3 1-pentene 7.770 9.650 -1.879
C4H10O Methyl propyl ether 6.992 8.860 -1.868
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.638 6.499 -1.862
C5H11N Piperidine 8.475 10.320 -1.845
C6H5NO2 Nitrobenzene 10.435 12.259 -1.825
NH2CH2CH2CH3 1-Propanamine 5.878 7.700 -1.822
NH2CH2CH2CH3 1-Propanamine 5.878 7.700 -1.822
CH2ClCH2OH 2-Chloroethanol 5.067 6.880 -1.813
CF2Cl2 difluorodichloromethane 4.562 6.370 -1.808
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
C4H4O Furan 5.424 7.230 -1.806
C5H10 Cyclopentane 7.370 9.170 -1.800
C5H8O Cyclopentanone 7.463 9.250 -1.787
BrCN Cyanogen bromide 4.080 5.824 -1.744
CH3SOCH3 Dimethyl sulfoxide 6.227 7.969 -1.743
CH3SOCH3 Dimethyl sulfoxide 6.227 7.969 -1.742
CH3COCH2CH3 2-Butanone 6.460 8.190 -1.730
Br2 Bromine diatomic 4.710 6.431 -1.721
CHOCHCHCH3 2-Butenal 6.784 8.500 -1.715
H2Se Hydrogen selenide 3.056 4.770 -1.714
H2Se Hydrogen selenide 3.056 4.770 -1.714
CH3Br methyl bromide 3.905 5.610 -1.705
CH3Br methyl bromide 3.906 5.610 -1.704
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.180 7.880 -1.701
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.180 7.880 -1.700
CH3CCCH3 2-Butyne 5.783 7.480 -1.697
C2H5SC2H5 Diethyl sulfide 8.859 10.549 -1.690
C4H10O 2-Butanol, (.+/-.)- 6.883 8.570 -1.686
C3H8O2 Methane, dimethoxy- 6.014 7.700 -1.686
C4H4S Thiophene 7.329 9.010 -1.681
CHOCH2CH2CH3 Butanal 6.513 8.180 -1.667
C4H2 Diacetylene 5.145 6.811 -1.665
C4H6O2 2,3-Butanedione 6.536 8.201 -1.664
C4H10O Ethoxy ethane 7.071 8.730 -1.658
CH3CCH propyne 3.892 5.550 -1.658
CH3CCH propyne 3.893 5.550 -1.657
CH2CHCH2CH3 1-Butene 6.174 7.830 -1.656
C6H5CN phenyl cyanide 10.339 11.981 -1.641
C4H10O 1-Butanol 6.929 8.570 -1.641
C4H10O 1-Butanol 6.929 8.570 -1.640
CH3CH2CH2CH3 Butane 6.390 8.020 -1.629
C5H9N Propanenitrile, 2,2-dimethyl- 7.976 9.591 -1.615
C3H8O3 1,2,3-Propanetriol 6.246 7.860 -1.614
C3H7NO dimethylformamide 6.200 7.809 -1.609
CH3CH(CH3)CH3 Isobutane 6.404 8.009 -1.605
CH3CH(CH3)CH3 Isobutane 6.404 8.009 -1.605
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.461 8.049 -1.588
CH3CH2COOH Propanoic Acid 5.390 6.960 -1.570
CH3CHCHCH3 2-Butene, (E)- 6.315 7.880 -1.565
C4H8O2 Ethyl acetate 7.060 8.620 -1.560
C4H4O2 2-Oxetanone, 4-methylene- 6.459 8.000 -1.541
SiH4 Silane 3.249 4.777 -1.528
SiH4 Silane 3.249 4.777 -1.528
CH3CH2NH2 Ethylamine 4.349 5.870 -1.521
CH3CH2NH2 Ethylamine 4.351 5.870 -1.519
C4H8O Furan, tetrahydro- 6.372 7.880 -1.508
C4H8O2 1,4-Dioxane 6.933 8.430 -1.497
C4H5N (E)-2-Butenenitrile 6.707 8.201 -1.494
CH2CHCHO Acrolein 4.892 6.379 -1.487
CH2CHCHO Acrolein 4.893 6.379 -1.486
H2S Hydrogen sulfide 2.148 3.631 -1.483
H2S Hydrogen sulfide 2.149 3.631 -1.481
CF3Br Bromotrifluoromethane 4.171 5.650 -1.479
CH3Cl Methyl chloride 2.949 4.416 -1.467
CH3Cl Methyl chloride 2.951 4.416 -1.465
C3H7ONO Propyl nitrite 7.044 8.500 -1.456
PF3 Phosphorus trifluoride 2.961 4.414 -1.453
PF3 Phosphorus trifluoride 2.961 4.414 -1.453
CF3Cl Methane, chlorotrifluoro- 3.227 4.650 -1.423
HBr hydrogen bromide 2.198 3.616 -1.418
CH2CHCH3 Propene 4.572 5.990 -1.417
CH2FCl fluorochloromethane 3.092 4.509 -1.417
CH2FCl fluorochloromethane 3.092 4.509 -1.417
CH2CHCH3 Propene 4.573 5.990 -1.417
C2H6O2 1,2-Ethanediol 4.295 5.710 -1.415
CH3CH2CHO Propanal 4.962 6.350 -1.388
CH3CH2CHO Propanal 4.962 6.350 -1.388
CH3COOCH3 methyl acetate 5.447 6.811 -1.364
OCS Carbonyl sulfide 3.731 5.090 -1.359
OCS Carbonyl sulfide 3.731 5.090 -1.359
HCOOC2H5 Ethyl formate 5.526 6.880 -1.354
CH2CO Ketene 3.053 4.400 -1.347
CH2CO Ketene 3.053 4.400 -1.347
C2H5CN ethyl cyanide 4.919 6.240 -1.321
CH3COCH3 Acetone 4.958 6.270 -1.311
C3H6 Cyclopropane 4.338 5.640 -1.302
C3H7OH 1-Propanol 5.374 6.670 -1.296
C3H7OH 1-Propanol 5.374 6.670 -1.295
CH3CHOHCH3 Isopropyl alcohol 5.376 6.670 -1.294
CH3CHOHCH3 Isopropyl alcohol 5.376 6.670 -1.294
C3H6O3 1,3,5-Trioxane 5.726 7.020 -1.294
CH3OCH3 Dimethyl ether 3.872 5.160 -1.288
CH3OCH3 Dimethyl ether 3.872 5.160 -1.287
C2H4 Ethylene 2.907 4.188 -1.281
CH3CONH2 Acetamide 4.389 5.670 -1.281
CH3CONH2 Acetamide 4.389 5.670 -1.281
HCl Hydrogen chloride 1.251 2.515 -1.264
HCl Hydrogen chloride 1.251 2.515 -1.264
CH3CH2OH Ethanol 3.853 5.112 -1.259
CH3COOH Acetic acid 3.890 5.149 -1.259
CH3COOH Acetic acid 3.891 5.149 -1.259
CH3CH2OH Ethanol 3.854 5.112 -1.259
CHF2Cl difluorochloromethane 3.186 4.440 -1.253
SeF6 Selenium hexafluoride 4.077 5.320 -1.243
N2H4 Hydrazine 2.220 3.460 -1.240
N2H4 Hydrazine 2.220 3.460 -1.240
CH2CCH2 allene 4.459 5.690 -1.231
PH3 Phosphine 3.006 4.237 -1.231
PH3 Phosphine 3.006 4.237 -1.231
C2N2 Cyanogen 3.814 5.015 -1.201
O3 Ozone 1.910 3.079 -1.169
CHONH2 formamide 2.933 4.080 -1.146
CHONH2 formamide 2.933 4.080 -1.146
CHONH2 formamide 2.935 4.080 -1.145
CHONH2 formamide 2.935 4.080 -1.145
CH3OCHO methyl formate 3.917 5.050 -1.133
CH3OCHO methyl formate 3.917 5.050 -1.133
N(CH3)3 Trimethylamine 5.950 7.076 -1.126
N(CH3)3 Trimethylamine 5.950 7.076 -1.125
CH3COCH3 Acetone 5.146 6.270 -1.123
CH3NO2 Methane, nitro- 3.690 4.800 -1.110
CH3NO2 Methane, nitro- 3.690 4.800 -1.109
C2H4O Ethylene oxide 3.351 4.431 -1.079
C2H4O Ethylene oxide 3.352 4.431 -1.078
B Boron atom 1.953 3.030 -1.077
CH3NHCH3 Dimethylamine 4.378 5.447 -1.069
CH3NHCH3 Dimethylamine 4.378 5.447 -1.069
Ar Argon atom 0.601 1.664 -1.063
C3H8 Propane 4.890 5.921 -1.031
C3H8 Propane 4.892 5.921 -1.030
CH3CF3 Ethane, 1,1,1-trifluoro- 3.397 4.400 -1.003
CH3NH2 methyl amine 2.782 3.754 -0.971
CH3NH2 methyl amine 2.782 3.754 -0.971
SF6 Sulfur Hexafluoride 3.527 4.490 -0.963
SO2 Sulfur dioxide 2.927 3.882 -0.955
CH3CN Acetonitrile 3.360 4.280 -0.919
NO2 Nitrogen dioxide 1.994 2.910 -0.916
NO2 Nitrogen dioxide 1.994 2.910 -0.916
CH3OH Methyl alcohol 2.296 3.210 -0.914
CH3OH Methyl alcohol 2.296 3.210 -0.914
HCOOH Formic acid 2.411 3.319 -0.909
HCOOH Formic acid 2.411 3.319 -0.909
NH3 Ammonia 1.211 2.103 -0.892
NH3 Ammonia 1.211 2.103 -0.892
C5H8 Spiropentane 7.162 8.049 -0.887
C2H6 Ethane 3.357 4.226 -0.869
HCN Hydrogen cyanide 1.732 2.593 -0.861
C5H12 Butane, 2-methyl- 7.921 8.770 -0.848
SiF4 Silicon tetrafluoride 2.473 3.319 -0.847
H2CO Formaldehyde 1.923 2.770 -0.846
H2CO Formaldehyde 1.923 2.770 -0.846
CH2F2 Methane, difluoro- 1.924 2.761 -0.837
CH2F2 Methane, difluoro- 1.924 2.761 -0.837
CHF3 Methane, trifluoro- 1.968 2.801 -0.833
CHF3 Methane, trifluoro- 1.969 2.801 -0.832
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
C3H2N2 Malononitrile 4.967 5.790 -0.822
NF3 Nitrogen trifluoride 1.988 2.810 -0.822
CF4 Carbon tetrafluoride 2.004 2.824 -0.820
CH3CHO Acetaldehyde 3.481 4.278 -0.797
CH3CHO Acetaldehyde 3.481 4.278 -0.797
C Carbon atom 0.971 1.760 -0.789
BF3 Borane, trifluoro- 1.674 2.420 -0.746
H2O Water 0.761 1.501 -0.740
H2O Water 0.761 1.501 -0.740
PF5 Phosphorus pentafluoride 2.932 3.650 -0.718
CH3F Methyl fluoride 1.875 2.540 -0.665
CH3F Methyl fluoride 1.875 2.540 -0.665
CH4 Methane 1.814 2.448 -0.634
CO2 Carbon dioxide 1.892 2.507 -0.615
O2 Oxygen diatomic 0.962 1.562 -0.600
FCN Cyanogen fluoride 1.962 2.550 -0.588
FCN Cyanogen fluoride 1.962 2.550 -0.588
NO Nitric oxide 1.131 1.698 -0.567
NO Nitric oxide 1.131 1.698 -0.567
O2 Oxygen diatomic 1.025 1.562 -0.537
CO Carbon monoxide 1.420 1.953 -0.533
N Nitrogen atom 0.587 1.100 -0.513
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.264 1.710 -0.446
N2 Nitrogen diatomic 1.264 1.710 -0.446
Be Beryllium atom 5.174 5.600 -0.426
HF Hydrogen fluoride 0.418 0.800 -0.382
F2 Fluorine diatomic 0.784 1.160 -0.377
C10H8 Azulene 15.985 15.520 0.465
MgO magnesium oxide 6.213 1.750 4.463
CaO Calcium monoxide 9.202 2.841 6.362