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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 PBEPBE/6-311G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.064    
NaLi lithium sodium 32.996 39.999 -7.004
CH3CHClCH2CH3 Butane, 2-chloro- 8.902 12.499 -3.597
TiCl4 Titanium tetrachloride 11.875 15.001 -3.126
Li Lithium atom 21.364 24.330 -2.966
PBr3 Phosphorus tribromide 11.517 14.380 -2.863
CHBr3 bromoform 9.011 11.840 -2.829
CSe2 Carbon diselenide 8.824 11.269 -2.445
CS2 Carbon disulfide 6.313 8.749 -2.436
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.873 11.301 -2.427
PCl3 Phosphorus trichloride 8.308 10.634 -2.326
HI Hydrogen iodide 3.281 5.453 -2.172
AsCl3 Arsenous trichloride 9.231 11.370 -2.139
BCl3 Borane, trichloro- 6.642 8.700 -2.058
C16H10 Pyrene 27.666 29.720 -2.054
CH2ClCHCl2 1,1,2-trichloroethane 8.236 10.260 -2.024
CCl4 Carbon tetrachloride 7.998 10.002 -2.004
CH2Cl2 Methylene chloride 4.656 6.659 -2.003
CH2CHCHCH2 1,3-Butadiene 6.882 8.881 -1.999
Cl2 Chlorine diatomic 2.639 4.610 -1.971
Cl2 Chlorine diatomic 2.639 4.610 -1.971
SiCl4 Silane, tetrachloro- 9.356 11.269 -1.913
CFCl3 Trichloromonofluoromethane 6.372 8.249 -1.877
CCl3CHO trichloroacetaldehyde 8.664 10.500 -1.836
CHCl3 Chloroform 6.311 8.129 -1.819
CHFCl2 fluorodichloromethane 4.793 6.611 -1.818
GeCl4 Germanium Tetrachloride 10.693 12.490 -1.798
C5H12O 1-Pentanol 9.803 11.581 -1.777
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.624 8.401 -1.776
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.261 8.030 -1.769
CH3CCl3 Ethane, 1,1,1-trichloro- 8.406 10.120 -1.713
CCl2O Phosgene 5.084 6.790 -1.706
CHClCCl2 Trichloroethylene 8.070 9.751 -1.681
BrCN Cyanogen bromide 4.149 5.824 -1.674
CH3Br methyl bromide 3.940 5.610 -1.670
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.519 8.150 -1.631
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.577
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.469 8.000 -1.531
CH2CHCHCH2 1,3-Butadiene 7.361 8.881 -1.520
CF3Br Bromotrifluoromethane 4.139 5.650 -1.511
H2Se Hydrogen selenide 3.295 4.770 -1.475
Cl Chlorine atom 0.727 2.180 -1.453
CH2CCl2 Ethene, 1,1-dichloro- 6.378 7.830 -1.452
C2H4S Thiirane 5.460 6.910 -1.450
CH3CHCl2 Ethane, 1,1-dichloro- 6.729 8.161 -1.431
CH3CH2Cl Ethyl chloride 5.174 6.590 -1.415
OCS Carbonyl sulfide 3.700 5.090 -1.390
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.116 6.499 -1.383
PF3 Phosphorus trifluoride 3.063 4.414 -1.351
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.150 6.499 -1.349
CH3SCH3 Dimethyl sulfide 6.210 7.550 -1.340
CF3Cl Methane, chlorotrifluoro- 3.324 4.650 -1.326
(CH3)3CC(CH3)3 tetramethylbutane 14.315 15.610 -1.295
C6H5CHO benzaldehyde 11.525 12.800 -1.275
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.727 8.000 -1.274
C6H5OCH3 Anisole 11.839 13.100 -1.261
C5H11Cl Pentane, 1-chloro- 10.741 12.000 -1.259
H2S Hydrogen sulfide 2.393 3.631 -1.238
H2S Hydrogen sulfide 2.393 3.631 -1.238
C10H8 naphthalene 16.164 17.400 -1.236
CH3Cl Methyl chloride 3.182 4.416 -1.234
C5H5N Pyridine 8.281 9.493 -1.213
CH2FCl fluorochloromethane 3.297 4.509 -1.212
CH2ClCH2OH 2-Chloroethanol 5.681 6.880 -1.199
O3 Ozone 1.891 3.079 -1.188
C6H5F Fluorobenzene 9.015 10.200 -1.185
CH3CH2SH ethanethiol 6.216 7.380 -1.163
HCl Hydrogen chloride 1.353 2.515 -1.162
HCl Hydrogen chloride 1.353 2.515 -1.162
Ar Argon atom 0.524 1.664 -1.140
C6H5OH phenol 9.770 10.909 -1.139
C4H5N Pyrrole 6.805 7.940 -1.135
C4H4O Furan 6.123 7.230 -1.107
C2H6O2S Dimethyl sulfone 7.296 8.401 -1.105
C6H5Cl chlorobenzene 10.773 11.861 -1.087
CHF2Cl difluorochloromethane 3.357 4.440 -1.083
CH3CCH propyne 4.501 5.550 -1.049
C6H4O2 parabenzoquinone 10.181 11.229 -1.048
CH3CH2SH ethanethiol 6.335 7.380 -1.045
C6H4Cl2 1,3-dichlorobenzene 12.687 13.729 -1.043
CH2CO Ketene 3.359 4.400 -1.040
C6H5CHCH2 Styrene 13.386 14.409 -1.023
C3H8O2 Methane, dimethoxy- 6.707 7.700 -0.993
C2H2 Acetylene 2.501 3.487 -0.986
C6H6 Benzene 8.978 9.959 -0.982
C5H12 Propane, 2,2-dimethyl- 9.258 10.240 -0.981
C2H8N2 Ethylenediamine 6.244 7.200 -0.956
C6H5NH2 aniline 10.631 11.581 -0.950
NO2 Nitrogen dioxide 1.979 2.910 -0.931
NO2 Nitrogen dioxide 1.979 2.910 -0.931
SO2 Sulfur dioxide 2.959 3.882 -0.923
C4H4S Thiophene 8.102 9.010 -0.908
N2H4 Hydrazine 2.576 3.460 -0.884
C2N2 Cyanogen 4.143 5.015 -0.872
C2N2 Cyanogen 4.143 5.015 -0.872
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.009 9.879 -0.870
CH3CH(NH2)CH3 2-Propanamine 6.908 7.769 -0.861
C4H4O2 2-Oxetanone, 4-methylene- 7.151 8.000 -0.850
NH2CH2CH2CH3 1-Propanamine 6.857 7.700 -0.843
CH3CH2COOH Propanoic Acid 6.121 6.960 -0.840
CH2CHCHO Acrolein 5.542 6.379 -0.837
SF6 Sulfur Hexafluoride 3.653 4.490 -0.837
C2H4 Ethylene 3.357 4.188 -0.831
C2H4 Ethylene 3.357 4.188 -0.831
NF3 Nitrogen trifluoride 1.982 2.810 -0.827
C6H5CH3 toluene 11.036 11.861 -0.825
N2O Nitrous oxide 2.175 2.998 -0.822
N2O Nitrous oxide 2.175 2.998 -0.822
C5H8O Cyclopentanone 8.429 9.250 -0.821
CH3CCCH3 2-Butyne 6.661 7.480 -0.819
C4H2 Diacetylene 5.992 6.811 -0.818
C4H2 Diacetylene 5.992 6.811 -0.818
CH3NO2 Methane, nitro- 3.990 4.800 -0.810
C2H6O2 1,2-Ethanediol 4.901 5.710 -0.809
C5H10 2-Pentene, (E)- 9.031 9.839 -0.809
C6H12 hex-1-ene 10.848 11.650 -0.802
CH3SOCH3 Dimethyl sulfoxide 7.167 7.969 -0.802
C6H15N triethylamine 12.580 13.380 -0.800
C6H10 1-Hexyne 10.101 10.900 -0.800
CF4 Carbon tetrafluoride 2.031 2.824 -0.793
C4H6O2 2,3-Butanedione 7.413 8.201 -0.787
C6H5NO2 Nitrobenzene 11.477 12.259 -0.782
C3H7NO dimethylformamide 7.030 7.809 -0.779
C3H7NO dimethylformamide 7.030 7.809 -0.779
C5H10O 3-Pentanone 9.154 9.930 -0.776
CH2CHCH2CH2CH3 1-pentene 8.882 9.650 -0.767
CH3COCH2CH3 2-Butanone 7.426 8.190 -0.764
C4H10O Methyl propyl ether 8.097 8.860 -0.763
CH3COOH Acetic acid 4.388 5.149 -0.761
CHOCHCHCH3 2-Butenal 7.747 8.500 -0.753
CH3CH2NH2 Ethylamine 5.118 5.870 -0.751
C5H10 Cyclopentane 8.420 9.170 -0.750
CHF3 Methane, trifluoro- 2.051 2.801 -0.750
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.139 7.880 -0.742
B Boron atom 2.292 3.030 -0.738
SiF4 Silicon tetrafluoride 2.584 3.319 -0.735
C9H20 Nonane 16.637 17.370 -0.734
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.334 8.049 -0.716
CH2F2 Methane, difluoro- 2.048 2.761 -0.713
CHONH2 formamide 3.368 4.080 -0.712
CHONH2 formamide 3.368 4.080 -0.711
CHONH2 formamide 3.368 4.080 -0.711
C2H4O Ethylene oxide 3.721 4.431 -0.709
C3H6 Cyclopropane 4.933 5.640 -0.707
Si2H6 disilane 8.704 9.410 -0.706
CH2CHCH3 Propene 5.284 5.990 -0.706
CHOCH2CH2CH3 Butanal 7.477 8.180 -0.702
CH3CF3 Ethane, 1,1,1-trifluoro- 3.702 4.400 -0.698
C3H8O3 1,2,3-Propanetriol 7.167 7.860 -0.692
C5H10O 2-Pentanone 9.241 9.930 -0.689
CH3OCH3 Dimethyl ether 4.472 5.160 -0.688
Na Sodium atom 23.426 24.110 -0.683
CH3CH2OH Ethanol 4.431 5.112 -0.682
CH2CHCH2CH3 1-Butene 7.150 7.830 -0.680
SeF6 Selenium hexafluoride 4.640 5.320 -0.680
CH3OCHO methyl formate 4.376 5.050 -0.674
SiH4 Silane 4.110 4.777 -0.667
SiH4 Silane 4.110 4.777 -0.667
CH3CH2CHO Propanal 5.684 6.350 -0.666
C Carbon atom 1.095 1.760 -0.665
C4H8O Furan, tetrahydro- 7.216 7.880 -0.665
HCN Hydrogen cyanide 1.933 2.593 -0.661
HCN Hydrogen cyanide 1.933 2.593 -0.661
C5H12O Propane, 1-ethoxy- 10.021 10.680 -0.659
CH2CHCH2CH2CH3 1-pentene 8.996 9.650 -0.654
GeF4 Germanium tetrafluoride 3.402 4.050 -0.648
HCOOC2H5 Ethyl formate 6.242 6.880 -0.638
CH3COOCH3 methyl acetate 6.175 6.811 -0.635
NH3 Ammonia 1.468 2.103 -0.635
NH3 Ammonia 1.468 2.103 -0.635
C5H11N Piperidine 9.687 10.320 -0.633
HCOOH Formic acid 2.687 3.319 -0.633
H2CO Formaldehyde 2.137 2.770 -0.633
CH3CONH2 Acetamide 5.041 5.670 -0.629
CH2CCH2 allene 5.064 5.690 -0.626
CH3CH2CH2CH3 Butane 7.395 8.020 -0.624
PF5 Phosphorus pentafluoride 3.032 3.650 -0.618
C5H12 Pentane 9.265 9.879 -0.614
C3H5Cl 1-Propene, 3-chloro- 6.792 7.400 -0.608
CH3OH Methyl alcohol 2.608 3.210 -0.602
CH3OH Methyl alcohol 2.608 3.210 -0.602
H2O Water 0.908 1.501 -0.593
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
BF3 Borane, trifluoro- 1.833 2.420 -0.586
PH3 Phosphine 3.655 4.237 -0.581
PH3 Phosphine 3.655 4.237 -0.581
CH3CHCHCH3 2-Butene, (E)- 7.302 7.880 -0.578
H Hydrogen atom 0.088 0.667 -0.578
H Hydrogen atom 0.088 0.667 -0.578
C4H10O 1-Butanol 7.991 8.570 -0.578
CO2 Carbon dioxide 1.931 2.507 -0.576
CO2 Carbon dioxide 1.931 2.507 -0.576
C4H5N (E)-2-Butenenitrile 7.626 8.201 -0.575
C4H8O2 Ethyl acetate 8.046 8.620 -0.574
NO Nitric oxide 1.125 1.698 -0.573
NO Nitric oxide 1.125 1.698 -0.573
C3H6O3 1,3,5-Trioxane 6.456 7.020 -0.563
CH3CH2CH2CH3 Butane 7.461 8.020 -0.559
C4H10O 2-Butanol, (.+/-.)- 8.014 8.570 -0.555
CH3COCH3 Acetone 5.715 6.270 -0.554
C5H11N Piperidine 9.767 10.320 -0.552
CH3NH2 methyl amine 3.208 3.754 -0.545
CH3NH2 methyl amine 3.208 3.754 -0.545
C6H14 Hexane 11.091 11.630 -0.539
CH3CH(CH3)CH3 Isobutane 7.475 8.009 -0.535
CH3CH(CH3)CH3 Isobutane 7.475 8.009 -0.535
CH3CN Acetonitrile 3.757 4.280 -0.523
C3H7ONO Propyl nitrite 7.981 8.500 -0.519
C4H10O Ethoxy ethane 8.214 8.730 -0.516
O Oxygen atom 0.291 0.802 -0.511
F2 Fluorine diatomic 0.655 1.160 -0.505
F2 Fluorine diatomic 0.655 1.160 -0.505
C3H7OC3H7 di-n-propyl ether 11.715 12.219 -0.504
N Nitrogen atom 0.597 1.100 -0.503
C4H8O2 1,4-Dioxane 7.937 8.430 -0.493
CH3F Methyl fluoride 2.057 2.540 -0.483
CH3F Methyl fluoride 2.057 2.540 -0.483
C3H7OH 1-Propanol 6.191 6.670 -0.478
C5H9N Propanenitrile, 2,2-dimethyl- 9.116 9.591 -0.475
C8H18 Octane 14.778 15.239 -0.462
C6H5CN phenyl cyanide 11.538 11.981 -0.443
C3H7ONO Propyl nitrite 8.064 8.500 -0.436
C2H6 Ethane 3.792 4.226 -0.434
C2H5SC2H5 Diethyl sulfide 10.137 10.549 -0.412
CO Carbon monoxide 1.542 1.953 -0.411
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
F Fluorine atom 0.152 0.557 -0.405
F Fluorine atom 0.152 0.557 -0.405
CH3CHOHCH3 Isopropyl alcohol 6.269 6.670 -0.401
C3H7OC3H7 di-n-propyl ether 11.839 12.219 -0.381
HF Hydrogen fluoride 0.423 0.800 -0.377
HF Hydrogen fluoride 0.423 0.800 -0.377
CH3NHCH3 Dimethylamine 5.088 5.447 -0.359
C2H6 Ethane 3.868 4.226 -0.358
CH4 Methane 2.093 2.448 -0.355
CH4 Methane 2.093 2.448 -0.355
HD Deuterium hydride 0.459 0.791 -0.332
H2 Hydrogen diatomic 0.459 0.787 -0.328
H2 Hydrogen diatomic 0.459 0.787 -0.328
D2 Deuterium diatomic 0.459 0.783 -0.324
C3H2N2 Malononitrile 5.480 5.790 -0.310
CH3CHO Acetaldehyde 4.010 4.278 -0.269
C3H8 Propane 5.669 5.921 -0.253
CO Carbon monoxide 1.742 1.953 -0.211
H2+ Hydrogen cation 0.339 0.469 -0.131
H2+ Hydrogen cation 0.339 0.469 -0.131
He Helium atom 0.097 0.208 -0.112
N(CH3)3 Trimethylamine 7.002 7.076 -0.073
C5H8 Spiropentane 8.142 8.049 0.093
C12H10 biphenyl 19.744 19.640 0.104
C5H12 Butane, 2-methyl- 9.212 8.770 0.443
Be Beryllium atom 6.165 5.600 0.565
Be Beryllium atom 6.165 5.600 0.565
C10H8 Azulene 17.546 15.520 2.026
CaO Calcium monoxide 7.447 2.841 4.606
MgO magnesium oxide 7.017 1.750 5.267