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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/6-31G

species name calculated experimental difference
HCCCl Chloroacetylene 3.488    
NaLi lithium sodium 32.088 39.999 -7.911
CH3CHClCH2CH3 Butane, 2-chloro- 7.933 12.499 -4.566
CHBr3 bromoform 7.331 11.840 -4.509
C16H10 Pyrene 25.669 29.720 -4.051
CSe2 Carbon diselenide 7.269 11.269 -4.001
PBr3 Phosphorus tribromide 10.771 14.380 -3.609
TiCl4 Titanium tetrachloride 11.504 15.001 -3.497
C14H10 Anthracene 23.244 26.700 -3.456
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.973 11.301 -3.327
Br2 Bromine diatomic 3.248 6.431 -3.183
BCl3 Borane, trichloro- 5.827 8.700 -2.873
(CH3)3CC(CH3)3 tetramethylbutane 12.750 15.610 -2.860
C5H12O 1-Pentanol 8.826 11.581 -2.755
CH2CHCHCH2 1,3-Butadiene 6.133 8.881 -2.747
CH2ClCHCl2 1,1,2-trichloroethane 7.536 10.260 -2.724
CS2 Carbon disulfide 6.034 8.749 -2.715
C10H8 naphthalene 14.773 17.400 -2.627
GeCl4 Germanium Tetrachloride 9.876 12.490 -2.615
C9H20 Nonane 14.902 17.370 -2.468
CCl4 Carbon tetrachloride 7.541 10.002 -2.461
CH3CCl3 Ethane, 1,1,1-trichloro- 7.661 10.120 -2.459
CHClCCl2 Trichloroethylene 7.297 9.751 -2.454
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.580 8.030 -2.450
CH3Br methyl bromide 3.178 5.610 -2.432
AsCl3 Arsenous trichloride 8.948 11.370 -2.423
CH2Cl2 Methylene chloride 4.239 6.659 -2.420
HBr hydrogen bromide 1.232 3.616 -2.384
CCl3CHO trichloroacetaldehyde 8.146 10.500 -2.355
BrCN Cyanogen bromide 3.472 5.824 -2.352
H2Se Hydrogen selenide 2.440 4.770 -2.330
C5H11Cl Pentane, 1-chloro- 9.672 12.000 -2.328
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.074 8.401 -2.327
CH2CHCHCH2 1,3-Butadiene 6.573 8.881 -2.308
C6H5OCH3 Anisole 10.796 13.100 -2.303
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.849 8.150 -2.301
CHCl3 Chloroform 5.848 8.129 -2.282
C6H4Cl2 1,3-dichlorobenzene 11.470 13.729 -2.259
C6H5CHCH2 Styrene 12.156 14.409 -2.254
CFCl3 Trichloromonofluoromethane 6.039 8.249 -2.210
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.790 8.000 -2.210
C6H15N triethylamine 11.173 13.380 -2.207
C6H5CHO benzaldehyde 10.611 12.800 -2.189
C6H12 hex-1-ene 9.484 11.650 -2.167
C6H5Cl chlorobenzene 9.710 11.861 -2.150
CHFCl2 fluorodichloromethane 4.461 6.611 -2.149
CF3Br Bromotrifluoromethane 3.525 5.650 -2.126
CH2CCl2 Ethene, 1,1-dichloro- 5.717 7.830 -2.113
Cl2 Chlorine diatomic 2.499 4.610 -2.111
Cl2 Chlorine diatomic 2.499 4.610 -2.111
CH3CHCl2 Ethane, 1,1-dichloro- 6.058 8.161 -2.102
C5H12 Propane, 2,2-dimethyl- 8.173 10.240 -2.066
C6H5OH phenol 8.858 10.909 -2.051
C6H5NH2 aniline 9.531 11.581 -2.050
C8H18 Octane 13.231 15.239 -2.009
C5H5N Pyridine 7.514 9.493 -1.979
CH3CH2Cl Ethyl chloride 4.612 6.590 -1.978
PCl3 Phosphorus trichloride 8.657 10.634 -1.977
C6H12 hex-1-ene 9.699 11.650 -1.951
CCl2O Phosgene 4.841 6.790 -1.949
C4H5N Pyrrole 6.016 7.940 -1.924
C6H5CH3 toluene 9.962 11.861 -1.899
C6H10 1-Hexyne 9.012 10.900 -1.888
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.993 9.879 -1.887
C6H6 Benzene 8.076 9.959 -1.883
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.630 6.499 -1.869
SiCl4 Silane, tetrachloro- 9.403 11.269 -1.866
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.637 6.499 -1.862
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.146 8.000 -1.855
CH3SCH3 Dimethyl sulfide 5.697 7.550 -1.853
CF2Cl2 difluorodichloromethane 4.543 6.370 -1.827
C2H4S Thiirane 5.103 6.910 -1.807
C7H16 heptane 11.564 13.371 -1.806
C2H8N2 Ethylenediamine 5.409 7.200 -1.791
CH2ClCH2OH 2-Chloroethanol 5.119 6.880 -1.761
CH3CH2SH ethanethiol 5.626 7.380 -1.754
C5H10 2-Pentene, (E)- 8.095 9.839 -1.745
C4H4O Furan 5.486 7.230 -1.744
CH2CHCH2CH2CH3 1-pentene 7.923 9.650 -1.727
C6H14 Hexane 9.910 11.630 -1.719
CH3CH2SH ethanethiol 5.662 7.380 -1.718
C6H4O2 parabenzoquinone 9.538 11.229 -1.692
CH3CH(NH2)CH3 2-Propanamine 6.081 7.769 -1.688
C6H10O cyclohexanone 9.379 11.061 -1.682
C5H10O 3-Pentanone 8.252 9.930 -1.678
Si2H6 disilane 7.748 9.410 -1.662
C3H7OC3H7 di-n-propyl ether 10.573 12.219 -1.646
C5H12O Propane, 1-ethoxy- 9.046 10.680 -1.634
CH2CHCH2CH2CH3 1-pentene 8.025 9.650 -1.625
C5H10O 2-Pentanone 8.306 9.930 -1.624
C5H12 Pentane 8.265 9.879 -1.615
C5H10 Cyclopentane 7.578 9.170 -1.592
CH3CCH propyne 3.966 5.550 -1.584
C4H4S Thiophene 7.429 9.010 -1.580
CH3Cl Methyl chloride 2.842 4.416 -1.574
C5H8O Cyclopentanone 7.688 9.250 -1.561
C4H10O Methyl propyl ether 7.305 8.860 -1.555
C4H2 Diacetylene 5.259 6.811 -1.552
C4H2 Diacetylene 5.259 6.811 -1.552
C5H11N Piperidine 8.781 10.320 -1.539
C12H10 biphenyl 18.107 19.640 -1.533
C3H7OC3H7 di-n-propyl ether 10.694 12.219 -1.525
CF3Cl Methane, chlorotrifluoro- 3.132 4.650 -1.518
H2S Hydrogen sulfide 2.114 3.631 -1.517
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.364 7.880 -1.516
H2S Hydrogen sulfide 2.115 3.631 -1.516
OCS Carbonyl sulfide 3.597 5.090 -1.493
CH2FCl fluorochloromethane 3.019 4.509 -1.490
HCl Hydrogen chloride 1.025 2.515 -1.490
C6H5NO2 Nitrobenzene 10.778 12.259 -1.482
CH2CHCH2CH3 1-Butene 6.352 7.830 -1.478
CH3CCCH3 2-Butyne 6.003 7.480 -1.477
C4H6O2 2,3-Butanedione 6.749 8.201 -1.452
CHOCH2CH2CH3 Butanal 6.728 8.180 -1.451
CH3CH2CH2CH3 Butane 6.588 8.020 -1.432
C4H10O 2-Butanol, (.+/-.)- 7.139 8.570 -1.431
CH3CH2NH2 Ethylamine 4.464 5.870 -1.406
C2H2 Acetylene 2.083 3.487 -1.404
C3H7NO dimethylformamide 6.407 7.809 -1.403
C3H7NO dimethylformamide 6.407 7.809 -1.403
CH3CH(CH3)CH3 Isobutane 6.614 8.009 -1.395
CHOCHCHCH3 2-Butenal 7.109 8.500 -1.391
CH3CH2COOH Propanoic Acid 5.574 6.960 -1.386
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.664 8.049 -1.385
C4H10O 1-Butanol 7.187 8.570 -1.382
CH3CH2CH2CH3 Butane 6.639 8.020 -1.381
CH2CO Ketene 3.023 4.400 -1.377
C3H8O3 1,2,3-Propanetriol 6.494 7.860 -1.366
N2H4 Hydrazine 2.103 3.460 -1.357
CH3CHCHCH3 2-Butene, (E)- 6.531 7.880 -1.350
CH2CHCHO Acrolein 5.037 6.379 -1.342
C6H5CN phenyl cyanide 10.639 11.981 -1.342
C5H9N Propanenitrile, 2,2-dimethyl- 8.251 9.591 -1.340
CHF2Cl difluorochloromethane 3.116 4.440 -1.324
C4H10O Ethoxy ethane 7.410 8.730 -1.320
C2H5SC2H5 Diethyl sulfide 9.232 10.549 -1.318
CH2CHCH3 Propene 4.681 5.990 -1.308
C4H4O2 2-Oxetanone, 4-methylene- 6.719 8.000 -1.281
C2H6O2 1,2-Ethanediol 4.430 5.710 -1.280
C4H8O Furan, tetrahydro- 6.604 7.880 -1.276
C2H4 Ethylene 2.924 4.188 -1.264
SiH4 Silane 3.526 4.777 -1.251
SiH4 Silane 3.527 4.777 -1.250
CH3CH2CHO Propanal 5.114 6.350 -1.236
C4H8O2 Ethyl acetate 7.385 8.620 -1.235
C3H6 Cyclopropane 4.405 5.640 -1.235
PF3 Phosphorus trifluoride 3.189 4.414 -1.225
O3 Ozone 1.872 3.079 -1.207
C3H5Cl 1-Propene, 3-chloro- 6.201 7.400 -1.200
CH2CCH2 allene 4.500 5.690 -1.190
C4H5N (E)-2-Butenenitrile 7.012 8.201 -1.188
CH3CONH2 Acetamide 4.486 5.670 -1.184
CH3COCH3 Acetone 5.121 6.270 -1.148
CH3COOH Acetic acid 4.014 5.149 -1.135
CH3CH2OH Ethanol 3.977 5.112 -1.135
CH3SOCH3 Dimethyl sulfoxide 6.835 7.969 -1.135
CH3COOCH3 methyl acetate 5.678 6.811 -1.133
C4H8O2 1,4-Dioxane 7.300 8.430 -1.130
HCOOC2H5 Ethyl formate 5.758 6.880 -1.122
CH3OCH3 Dimethyl ether 4.039 5.160 -1.120
C2N2 Cyanogen 3.897 5.015 -1.118
C2N2 Cyanogen 3.897 5.015 -1.118
C3H7OH 1-Propanol 5.562 6.670 -1.107
CHONH2 formamide 2.978 4.080 -1.102
CHONH2 formamide 2.978 4.080 -1.102
CHONH2 formamide 2.978 4.080 -1.102
CH3CHOHCH3 Isopropyl alcohol 5.574 6.670 -1.095
NH3 Ammonia 1.017 2.103 -1.086
NH3 Ammonia 1.017 2.103 -1.086
CH3NO2 Methane, nitro- 3.719 4.800 -1.081
PH3 Phosphine 3.169 4.237 -1.068
CH3CF3 Ethane, 1,1,1-trifluoro- 3.366 4.400 -1.034
C3H7ONO Propyl nitrite 7.480 8.500 -1.020
NO2 Nitrogen dioxide 1.901 2.910 -1.010
NO2 Nitrogen dioxide 1.901 2.910 -1.009
CH3OCHO methyl formate 4.056 5.050 -0.994
C3H6O3 1,3,5-Trioxane 6.029 7.020 -0.990
C2H4O Ethylene oxide 3.446 4.431 -0.985
CH3NH2 methyl amine 2.787 3.754 -0.966
CH3NH2 methyl amine 2.787 3.754 -0.966
CF4 Carbon tetrafluoride 1.892 2.824 -0.932
GeF4 Germanium tetrafluoride 3.125 4.050 -0.925
CHF3 Methane, trifluoro- 1.880 2.801 -0.921
N2O Nitrous oxide 2.095 2.998 -0.903
N2O Nitrous oxide 2.095 2.998 -0.903
CH2F2 Methane, difluoro- 1.862 2.761 -0.899
CH3NHCH3 Dimethylamine 4.549 5.447 -0.898
C3H8 Propane 5.027 5.921 -0.895
C3H7ONO Propyl nitrite 7.607 8.500 -0.893
C2H6 Ethane 3.339 4.226 -0.887
HCN Hydrogen cyanide 1.723 2.593 -0.870
HCN Hydrogen cyanide 1.723 2.593 -0.870
CH3OH Methyl alcohol 2.342 3.210 -0.868
CH3OH Methyl alcohol 2.342 3.210 -0.868
HCOOH Formic acid 2.459 3.319 -0.860
CH3CN Acetonitrile 3.434 4.280 -0.846
H2CO Formaldehyde 1.930 2.770 -0.839
N(CH3)3 Trimethylamine 6.257 7.076 -0.819
C2H6 Ethane 3.425 4.226 -0.801
BF3 Borane, trifluoro- 1.620 2.420 -0.800
H2O Water 0.704 1.501 -0.797
H2O Water 0.704 1.501 -0.797
NF3 Nitrogen trifluoride 2.040 2.810 -0.770
C2H6O2S Dimethyl sulfone 7.631 8.401 -0.769
C5H8 Spiropentane 7.323 8.049 -0.727
SeF6 Selenium hexafluoride 4.610 5.320 -0.710
SO2 Sulfur dioxide 3.175 3.882 -0.708
CH3CHO Acetaldehyde 3.581 4.278 -0.697
CH3F Methyl fluoride 1.843 2.540 -0.696
CH3F Methyl fluoride 1.844 2.540 -0.695
C3H2N2 Malononitrile 5.097 5.790 -0.693
CO2 Carbon dioxide 1.845 2.507 -0.662
NO Nitric oxide 1.054 1.698 -0.645
NO Nitric oxide 1.054 1.698 -0.645
O2 Oxygen diatomic 0.918 1.562 -0.644
O2 Oxygen diatomic 0.918 1.562 -0.644
CH4 Methane 1.827 2.448 -0.621
CH4 Methane 1.827 2.448 -0.621
FCN Cyanogen fluoride 1.957 2.550 -0.593
F2 Fluorine diatomic 0.579 1.160 -0.582
F2 Fluorine diatomic 0.579 1.160 -0.582
C5H12 Butane, 2-methyl- 8.194 8.770 -0.576
CO Carbon monoxide 1.405 1.953 -0.548
CO Carbon monoxide 1.405 1.953 -0.548
SiF4 Silicon tetrafluoride 2.774 3.319 -0.545
HF Hydrogen fluoride 0.299 0.800 -0.501
HF Hydrogen fluoride 0.299 0.800 -0.501
N2 Nitrogen diatomic 1.221 1.710 -0.489
N2 Nitrogen diatomic 1.221 1.710 -0.489
Ne Neon atom 0.035 0.381 -0.346
CO Carbon monoxide 1.689 1.953 -0.264
PF5 Phosphorus pentafluoride 3.541 3.650 -0.108
SF6 Sulfur Hexafluoride 4.657 4.490 0.167
C10H8 Azulene 16.145 15.520 0.625
MgO magnesium oxide 6.943 1.750 5.193
CaO Calcium monoxide 13.206 2.841 10.365