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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/3-21G

species name calculated experimental difference
HCCCl Chloroacetylene 3.150    
NaLi lithium sodium 32.668 39.999 -7.331
C16H10 Pyrene 23.657 29.720 -6.063
C14H10 Anthracene 21.374 26.700 -5.326
CH3CHClCH2CH3 Butane, 2-chloro- 7.366 12.499 -5.133
CHBr3 bromoform 6.838 11.840 -5.002
TiCl4 Titanium tetrachloride 10.511 15.001 -4.490
CSe2 Carbon diselenide 7.036 11.269 -4.233
PBr3 Phosphorus tribromide 10.516 14.380 -3.864
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.462 11.301 -3.838
(CH3)3CC(CH3)3 tetramethylbutane 11.789 15.610 -3.820
C10H8 naphthalene 13.596 17.400 -3.804
HI Hydrogen iodide 1.924 5.453 -3.529
C9H20 Nonane 13.891 17.370 -3.479
CH3I methyl iodide 3.919 7.325 -3.406
C5H12O 1-Pentanol 8.182 11.581 -3.399
BCl3 Borane, trichloro- 5.302 8.700 -3.398
GeCl4 Germanium Tetrachloride 9.097 12.490 -3.393
C6H5CHCH2 Styrene 11.105 14.409 -3.304
CH2CHCHCH2 1,3-Butadiene 5.605 8.881 -3.275
Br2 Bromine diatomic 3.160 6.431 -3.271
CH2ClCHCl2 1,1,2-trichloroethane 7.042 10.260 -3.219
C6H5OCH3 Anisole 9.887 13.100 -3.212
C6H4Cl2 1,3-dichlorobenzene 10.554 13.729 -3.176
CCl3CHO trichloroacetaldehyde 7.328 10.500 -3.173
C6H15N triethylamine 10.249 13.380 -3.130
CS2 Carbon disulfide 5.646 8.749 -3.103
CH3CCl3 Ethane, 1,1,1-trichloro- 7.125 10.120 -2.995
CHClCCl2 Trichloroethylene 6.775 9.751 -2.975
C5H11Cl Pentane, 1-chloro- 9.044 12.000 -2.956
CCl4 Carbon tetrachloride 7.067 10.002 -2.935
C6H5Cl chlorobenzene 8.934 11.861 -2.927
C8H18 Octane 12.330 15.239 -2.910
C6H5NH2 aniline 8.703 11.581 -2.878
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.524 8.401 -2.876
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.160 8.030 -2.870
CH2CHCHCH2 1,3-Butadiene 6.034 8.881 -2.847
AsCl3 Arsenous trichloride 8.535 11.370 -2.835
C6H5OH phenol 8.084 10.909 -2.826
SiCl4 Silane, tetrachloro- 8.473 11.269 -2.797
BrCN Cyanogen bromide 3.039 5.824 -2.784
C6H5F Fluorobenzene 7.444 10.200 -2.756
C6H4O2 parabenzoquinone 8.494 11.229 -2.736
C6H5CH3 toluene 9.169 11.861 -2.691
C5H12 Propane, 2,2-dimethyl- 7.553 10.240 -2.686
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.464 8.150 -2.686
C6H12 hex-1-ene 8.993 11.650 -2.658
C5H5N Pyridine 6.840 9.493 -2.654
CH2Cl2 Methylene chloride 4.010 6.659 -2.649
CHCl3 Chloroform 5.486 8.129 -2.643
CH3Br methyl bromide 3.009 5.610 -2.601
C7H16 heptane 10.774 13.371 -2.596
CF3Br Bromotrifluoromethane 3.055 5.650 -2.595
C6H10 1-Hexyne 8.309 10.900 -2.592
CFCl3 Trichloromonofluoromethane 5.660 8.249 -2.590
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.436 8.000 -2.564
C6H6 Benzene 7.427 9.959 -2.533
CH2CCl2 Ethene, 1,1-dichloro- 5.302 7.830 -2.528
CH3CHCl2 Ethane, 1,1-dichloro- 5.657 8.161 -2.503
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.381 9.879 -2.498
C4H5N Pyrrole 5.468 7.940 -2.472
HBr hydrogen bromide 1.163 3.616 -2.453
C3H7OC3H7 di-n-propyl ether 9.774 12.219 -2.445
C6H10O cyclohexanone 8.621 11.061 -2.440
CHFCl2 fluorodichloromethane 4.171 6.611 -2.439
H2Se Hydrogen selenide 2.336 4.770 -2.434
C6H14 Hexane 9.229 11.630 -2.400
C6H5CN phenyl cyanide 9.594 11.981 -2.387
C5H10 2-Pentene, (E)- 7.481 9.839 -2.359
PCl3 Phosphorus trichloride 8.294 10.634 -2.340
CCl2O Phosgene 4.465 6.790 -2.324
CH2CHCH2CH2CH3 1-pentene 7.328 9.650 -2.322
C3H7OC3H7 di-n-propyl ether 9.901 12.219 -2.318
C5H12O Propane, 1-ethoxy- 8.362 10.680 -2.318
C2H8N2 Ethylenediamine 4.909 7.200 -2.292
C5H10O 2-Pentanone 7.651 9.930 -2.279
C4H4O Furan 4.964 7.230 -2.266
CH3CH2Cl Ethyl chloride 4.329 6.590 -2.261
C5H11N Piperidine 8.076 10.320 -2.243
CH2CHCH2CH2CH3 1-pentene 7.434 9.650 -2.215
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.290 6.499 -2.209
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.799 8.000 -2.201
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.309 6.499 -2.191
CF2Cl2 difluorodichloromethane 4.184 6.370 -2.187
C5H12 Pentane 7.694 9.879 -2.185
CH3SCH3 Dimethyl sulfide 5.367 7.550 -2.183
CH3CH(NH2)CH3 2-Propanamine 5.589 7.769 -2.180
C4H4S Thiophene 6.834 9.010 -2.175
C5H11N Piperidine 8.147 10.320 -2.172
C5H8O Cyclopentanone 7.081 9.250 -2.169
C4H6O2 2,3-Butanedione 6.033 8.201 -2.167
CHOCHCHCH3 2-Butenal 6.360 8.500 -2.140
NH2CH2CH2CH3 1-Propanamine 5.560 7.700 -2.139
CH3CH2SH ethanethiol 5.244 7.380 -2.135
CH3CH2SH ethanethiol 5.251 7.380 -2.129
C3H8O2 Methane, dimethoxy- 5.572 7.700 -2.128
C4H10O Methyl propyl ether 6.738 8.860 -2.122
Cl2 Chlorine diatomic 2.495 4.610 -2.115
Cl2 Chlorine diatomic 2.495 4.610 -2.115
CH3COCH2CH3 2-Butanone 6.085 8.190 -2.105
C4H2 Diacetylene 4.712 6.811 -2.099
C4H2 Diacetylene 4.712 6.811 -2.099
CH2ClCH2OH 2-Chloroethanol 4.783 6.880 -2.097
Si2H6 disilane 7.319 9.410 -2.090
C2H4S Thiirane 4.828 6.910 -2.082
C5H10 Cyclopentane 7.091 9.170 -2.078
C3H7NO dimethylformamide 5.737 7.809 -2.072
C3H7NO dimethylformamide 5.737 7.809 -2.072
C5H9N Propanenitrile, 2,2-dimethyl- 7.528 9.591 -2.063
CHOCH2CH2CH3 Butanal 6.126 8.180 -2.054
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.877 7.880 -2.003
CH3CCCH3 2-Butyne 5.480 7.480 -2.000
C4H10O 2-Butanol, (.+/-.)- 6.574 8.570 -1.996
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.074 8.049 -1.975
CH3CH2COOH Propanoic Acid 4.998 6.960 -1.962
CH2CHCH2CH3 1-Butene 5.879 7.830 -1.951
C3H8O3 1,2,3-Propanetriol 5.912 7.860 -1.948
C4H4O2 2-Oxetanone, 4-methylene- 6.059 8.000 -1.941
CH3CCH propyne 3.612 5.550 -1.938
C4H8O2 Ethyl acetate 6.690 8.620 -1.930
C4H5N (E)-2-Butenenitrile 6.284 8.201 -1.917
C4H10O 1-Butanol 6.658 8.570 -1.912
CF3Cl Methane, chlorotrifluoro- 2.741 4.650 -1.909
C3H8O2 Methane, dimethoxy- 5.797 7.700 -1.903
OCS Carbonyl sulfide 3.191 5.090 -1.900
C4H10O Ethoxy ethane 6.836 8.730 -1.894
SeF6 Selenium hexafluoride 3.427 5.320 -1.893
CH3CH2CH2CH3 Butane 6.130 8.020 -1.890
C2H5SC2H5 Diethyl sulfide 8.662 10.549 -1.887
CH3CH(CH3)CH3 Isobutane 6.131 8.009 -1.878
CH3CH(CH3)CH3 Isobutane 6.131 8.009 -1.878
PF3 Phosphorus trifluoride 2.554 4.414 -1.861
CH3CHCHCH3 2-Butene, (E)- 6.030 7.880 -1.850
CH3CH2CH2CH3 Butane 6.178 8.020 -1.841
C3H7ONO Propyl nitrite 6.681 8.500 -1.819
CH3CH2NH2 Ethylamine 4.097 5.870 -1.772
C4H8O Furan, tetrahydro- 6.119 7.880 -1.762
C4H8O2 1,4-Dioxane 6.669 8.430 -1.761
Cl Chlorine atom 0.438 2.180 -1.742
CH2CO Ketene 2.677 4.400 -1.723
CH3CH2CHO Propanal 4.627 6.350 -1.722
CH3CONH2 Acetamide 3.951 5.670 -1.718
CH3COOCH3 methyl acetate 5.095 6.811 -1.716
H2S Hydrogen sulfide 1.932 3.631 -1.698
H2S Hydrogen sulfide 1.932 3.631 -1.698
CH3Cl Methyl chloride 2.718 4.416 -1.698
CH2FCl fluorochloromethane 2.832 4.509 -1.677
CH2CHCH3 Propene 4.325 5.990 -1.664
C2N2 Cyanogen 3.358 5.015 -1.657
C2N2 Cyanogen 3.358 5.015 -1.657
C3H7ONO Propyl nitrite 6.844 8.500 -1.656
GeF4 Germanium tetrafluoride 2.405 4.050 -1.645
C2H6O2 1,2-Ethanediol 4.076 5.710 -1.634
CH3SOCH3 Dimethyl sulfoxide 6.337 7.969 -1.632
CH3COCH3 Acetone 4.641 6.270 -1.629
C3H5Cl 1-Propene, 3-chloro- 5.775 7.400 -1.626
C3H6O3 1,3,5-Trioxane 5.394 7.020 -1.626
C2H6O2S Dimethyl sulfone 6.783 8.401 -1.617
C2H2 Acetylene 1.871 3.487 -1.616
CH3COOH Acetic acid 3.547 5.149 -1.602
HCOOC2H5 Ethyl formate 5.282 6.880 -1.599
CHF2Cl difluorochloromethane 2.841 4.440 -1.598
HCl Hydrogen chloride 0.938 2.515 -1.576
HCl Hydrogen chloride 0.938 2.515 -1.576
CH3CHOHCH3 Isopropyl alcohol 5.094 6.670 -1.575
CHONH2 formamide 2.543 4.080 -1.536
CHONH2 formamide 2.543 4.080 -1.536
C3H6 Cyclopropane 4.109 5.640 -1.531
CH2CCH2 allene 4.160 5.690 -1.530
C3H7OH 1-Propanol 5.145 6.670 -1.525
Li Lithium atom 22.808 24.330 -1.522
N2H4 Hydrazine 1.949 3.460 -1.512
Na Sodium atom 22.602 24.110 -1.507
SiH4 Silane 3.275 4.777 -1.503
SiH4 Silane 3.275 4.777 -1.503
C2H4 Ethylene 2.703 4.188 -1.485
C2H4 Ethylene 2.703 4.188 -1.485
CH3NO2 Methane, nitro- 3.318 4.800 -1.481
CH3OCH3 Dimethyl ether 3.694 5.160 -1.466
CH3CF3 Ethane, 1,1,1-trifluoro- 2.934 4.400 -1.466
Ar Argon atom 0.212 1.664 -1.452
CH3CH2OH Ethanol 3.670 5.112 -1.443
O3 Ozone 1.652 3.079 -1.427
N(CH3)3 Trimethylamine 5.671 7.076 -1.405
CF4 Carbon tetrafluoride 1.471 2.824 -1.354
CH3NHCH3 Dimethylamine 4.145 5.447 -1.302
CH3OCHO methyl formate 3.753 5.050 -1.297
C3H2N2 Malononitrile 4.494 5.790 -1.296
NO2 Nitrogen dioxide 1.620 2.910 -1.290
NO2 Nitrogen dioxide 1.620 2.910 -1.290
C2H4O Ethylene oxide 3.160 4.431 -1.271
C5H8 Spiropentane 6.793 8.049 -1.257
N2O Nitrous oxide 1.749 2.998 -1.249
N2O Nitrous oxide 1.749 2.998 -1.249
PH3 Phosphine 2.989 4.237 -1.248
PH3 Phosphine 2.989 4.237 -1.248
CHF3 Methane, trifluoro- 1.555 2.801 -1.246
C3H8 Propane 4.678 5.921 -1.243
SO2 Sulfur dioxide 2.655 3.882 -1.228
HCOOH Formic acid 2.094 3.319 -1.225
SiF4 Silicon tetrafluoride 2.097 3.319 -1.222
CH3CN Acetonitrile 3.075 4.280 -1.204
CH3NH2 methyl amine 2.568 3.754 -1.186
CH3NH2 methyl amine 2.568 3.754 -1.186
C5H12 Butane, 2-methyl- 7.605 8.770 -1.164
SF6 Sulfur Hexafluoride 3.341 4.490 -1.149
NH3 Ammonia 0.976 2.103 -1.127
NH3 Ammonia 0.976 2.103 -1.127
CH2F2 Methane, difluoro- 1.637 2.761 -1.124
PF5 Phosphorus pentafluoride 2.533 3.650 -1.117
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
C2H6 Ethane 3.137 4.226 -1.089
HCN Hydrogen cyanide 1.511 2.593 -1.082
HCN Hydrogen cyanide 1.511 2.593 -1.082
H2CO Formaldehyde 1.699 2.770 -1.071
H2CO Formaldehyde 1.699 2.770 -1.071
BF3 Borane, trifluoro- 1.353 2.420 -1.067
CH3CHO Acetaldehyde 3.213 4.278 -1.065
CH3OH Methyl alcohol 2.151 3.210 -1.059
CH3OH Methyl alcohol 2.152 3.210 -1.058
C2H6 Ethane 3.200 4.226 -1.027
CO2 Carbon dioxide 1.535 2.507 -0.972
CO2 Carbon dioxide 1.535 2.507 -0.972
B Boron atom 2.105 3.030 -0.925
FCN Cyanogen fluoride 1.663 2.550 -0.887
H2O Water 0.633 1.501 -0.868
C Carbon atom 0.910 1.760 -0.850
CH3F Methyl fluoride 1.694 2.540 -0.845
CH3F Methyl fluoride 1.695 2.540 -0.845
O2 Oxygen diatomic 0.721 1.562 -0.841
NO Nitric oxide 0.878 1.698 -0.820
NO Nitric oxide 0.878 1.698 -0.820
O2 Oxygen diatomic 0.793 1.562 -0.769
O2 Oxygen diatomic 0.793 1.562 -0.769
CH4 Methane 1.707 2.448 -0.741
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.239 1.953 -0.714
CO Carbon monoxide 1.239 1.953 -0.714
N2 Nitrogen diatomic 1.018 1.710 -0.692
N2 Nitrogen diatomic 1.018 1.710 -0.692
N2 Nitrogen diatomic 1.018 1.710 -0.692
F2 Fluorine diatomic 0.486 1.160 -0.674
F2 Fluorine diatomic 0.486 1.160 -0.674
N Nitrogen atom 0.449 1.100 -0.651
O Oxygen atom 0.181 0.802 -0.621
HF Hydrogen fluoride 0.262 0.800 -0.538
HF Hydrogen fluoride 0.262 0.800 -0.538
F Fluorine atom 0.068 0.557 -0.489
F Fluorine atom 0.068 0.557 -0.489
C10H8 Azulene 15.031 15.520 -0.489
CO Carbon monoxide 1.584 1.953 -0.369
Ne Neon atom 0.018 0.381 -0.363
Ne Neon atom 0.018 0.381 -0.363
Be Beryllium atom 5.834 5.600 0.234
Be Beryllium atom 5.834 5.600 0.234
MgO magnesium oxide 7.553 1.750 5.803