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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 3.818    
NaLi lithium sodium 32.307 39.999 -7.692
CH3CHClCH2CH3 Butane, 2-chloro- 8.178 12.499 -4.322
C16H10 Pyrene 26.241 29.720 -3.479
TiCl4 Titanium tetrachloride 11.899 15.001 -3.101
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.223 11.301 -3.078
CSe2 Carbon diselenide 8.350 11.269 -2.919
PBr3 Phosphorus tribromide 11.472 14.380 -2.908
C14H10 Anthracene 23.823 26.700 -2.877
PCl3 Phosphorus trichloride 7.985 10.634 -2.648
CHBr3 bromoform 9.208 11.840 -2.632
CH2CHCHCH2 1,3-Butadiene 6.324 8.881 -2.556
(CH3)3CC(CH3)3 tetramethylbutane 13.076 15.610 -2.534
BCl3 Borane, trichloro- 6.182 8.700 -2.518
C5H12O 1-Pentanol 9.070 11.581 -2.511
AsCl3 Arsenous trichloride 8.870 11.370 -2.501
CS2 Carbon disulfide 6.259 8.749 -2.489
CH2ClCHCl2 1,1,2-trichloroethane 7.776 10.260 -2.484
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.480
GeCl4 Germanium Tetrachloride 10.051 12.490 -2.440
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
CH3CCl3 Ethane, 1,1,1-trichloro- 7.864 10.120 -2.256
C10H8 naphthalene 15.175 17.400 -2.225
CCl3CHO trichloroacetaldehyde 8.281 10.500 -2.219
CH2Cl2 Methylene chloride 4.493 6.659 -2.166
CH2CHCHCH2 1,3-Butadiene 6.768 8.881 -2.113
CHCl3 Chloroform 6.082 8.129 -2.048
C5H11Cl Pentane, 1-chloro- 9.953 12.000 -2.047
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.986 8.030 -2.044
C9H20 Nonane 15.342 17.370 -2.028
C6H5OCH3 Anisole 11.085 13.100 -2.015
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.388 8.401 -2.013
CHClCCl2 Trichloroethylene 7.744 9.751 -2.007
CFCl3 Trichloromonofluoromethane 6.262 8.249 -1.987
C6H15N triethylamine 11.407 13.380 -1.973
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.204 8.150 -1.947
C6H5CHO benzaldehyde 10.863 12.800 -1.938
Cl2 Chlorine diatomic 2.701 4.610 -1.909
Cl2 Chlorine diatomic 2.701 4.610 -1.909
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.101 8.000 -1.899
C6H5CHCH2 Styrene 12.511 14.409 -1.899
CHFCl2 fluorodichloromethane 4.715 6.611 -1.895
CH3CHCl2 Ethane, 1,1-dichloro- 6.285 8.161 -1.875
C5H12 Propane, 2,2-dimethyl- 8.385 10.240 -1.855
CCl2O Phosgene 4.998 6.790 -1.792
CH2CCl2 Ethene, 1,1-dichloro- 6.039 7.830 -1.791
C6H5OH phenol 9.128 10.909 -1.782
CH3CH2Cl Ethyl chloride 4.813 6.590 -1.777
C5H5N Pyridine 7.728 9.493 -1.765
C6H5Cl chlorobenzene 10.097 11.861 -1.764
C6H4Cl2 1,3-dichlorobenzene 11.968 13.729 -1.762
CH3SCH3 Dimethyl sulfide 5.813 7.550 -1.737
C2H4S Thiirane 5.185 6.910 -1.725
Br2 Bromine diatomic 4.728 6.431 -1.703
C6H5NH2 aniline 9.882 11.581 -1.698
C4H5N Pyrrole 6.251 7.940 -1.689
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.195 9.879 -1.684
Si2H6 disilane 7.729 9.410 -1.681
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.325 8.000 -1.675
C6H12 hex-1-ene 9.983 11.650 -1.667
CH3CH2SH ethanethiol 5.728 7.380 -1.652
H2Se Hydrogen selenide 3.124 4.770 -1.646
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.873 6.499 -1.627
C6H6 Benzene 8.334 9.959 -1.625
C8H18 Octane 13.616 15.239 -1.623
CH3CH2SH ethanethiol 5.777 7.380 -1.603
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.906 6.499 -1.593
CH3Br methyl bromide 4.019 5.610 -1.591
C6H5CH3 toluene 10.271 11.861 -1.590
C2H6O2S Dimethyl sulfone 6.812 8.401 -1.589
BrCN Cyanogen bromide 4.238 5.824 -1.586
C6H10 1-Hexyne 9.316 10.900 -1.584
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.568
C6H4O2 parabenzoquinone 9.670 11.229 -1.559
C4H4O Furan 5.680 7.230 -1.550
CH2ClCH2OH 2-Chloroethanol 5.346 6.880 -1.534
CH2CHCH2CH2CH3 1-pentene 8.148 9.650 -1.502
C5H10 2-Pentene, (E)- 8.340 9.839 -1.499
C2H8N2 Ethylenediamine 5.704 7.200 -1.496
C6H10O cyclohexanone 9.570 11.061 -1.491
CH3CH(NH2)CH3 2-Propanamine 6.279 7.769 -1.490
C7H16 heptane 11.898 13.371 -1.472
C5H12O Propane, 1-ethoxy- 9.239 10.680 -1.441
C6H14 Hexane 10.194 11.630 -1.436
C5H10O 3-Pentanone 8.499 9.930 -1.431
NH2CH2CH2CH3 1-Propanamine 6.271 7.700 -1.429
C3H7OC3H7 di-n-propyl ether 10.804 12.219 -1.415
C5H10 Cyclopentane 7.755 9.170 -1.414
C3H8O2 Methane, dimethoxy- 6.289 7.700 -1.410
H2S Hydrogen sulfide 2.227 3.631 -1.403
H2S Hydrogen sulfide 2.227 3.631 -1.403
CH3CCH propyne 4.148 5.550 -1.402
CH3SOCH3 Dimethyl sulfoxide 6.576 7.969 -1.394
C4H4S Thiophene 7.617 9.010 -1.393
CH2CHCH2CH2CH3 1-pentene 8.260 9.650 -1.389
HBr hydrogen bromide 2.233 3.616 -1.383
C4H10O Methyl propyl ether 7.479 8.860 -1.381
C5H8O Cyclopentanone 7.869 9.250 -1.380
C5H12 Pentane 8.500 9.879 -1.379
C5H11N Piperidine 8.954 10.320 -1.366
OCS Carbonyl sulfide 3.725 5.090 -1.365
CH3Cl Methyl chloride 3.056 4.416 -1.360
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.555 7.880 -1.325
C5H11N Piperidine 9.009 10.320 -1.311
C4H2 Diacetylene 5.504 6.811 -1.306
C4H2 Diacetylene 5.504 6.811 -1.306
C6H5NO2 Nitrobenzene 10.954 12.259 -1.305
C3H7OC3H7 di-n-propyl ether 10.920 12.219 -1.299
CH2CHCH2CH3 1-Butene 6.545 7.830 -1.285
CF3Br Bromotrifluoromethane 4.368 5.650 -1.282
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
CH2CO Ketene 3.123 4.400 -1.277
C2H2 Acetylene 2.218 3.487 -1.269
CH2FCl fluorochloromethane 3.253 4.509 -1.256
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
C4H6O2 2,3-Butanedione 6.952 8.201 -1.249
CH3CH2CH2CH3 Butane 6.773 8.020 -1.246
CHOCH2CH2CH3 Butanal 6.937 8.180 -1.243
SiH4 Silane 3.536 4.777 -1.241
CHOCHCHCH3 2-Butenal 7.262 8.500 -1.238
CH3CH2COOH Propanoic Acid 5.722 6.960 -1.238
SiH4 Silane 3.541 4.777 -1.236
CH3CCCH3 2-Butyne 6.254 7.480 -1.227
HCl Hydrogen chloride 1.289 2.515 -1.226
HCl Hydrogen chloride 1.289 2.515 -1.226
C4H4O2 2-Oxetanone, 4-methylene- 6.776 8.000 -1.224
C4H10O 2-Butanol, (.+/-.)- 7.347 8.570 -1.223
CH3CH2NH2 Ethylamine 4.650 5.870 -1.219
CH3CH(CH3)CH3 Isobutane 6.796 8.009 -1.214
CH3CH(CH3)CH3 Isobutane 6.796 8.009 -1.214
CH2CHCHO Acrolein 5.167 6.379 -1.213
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.843 8.049 -1.207
C3H7NO dimethylformamide 6.611 7.809 -1.198
C3H7NO dimethylformamide 6.611 7.809 -1.198
CH3CH2CH2CH3 Butane 6.829 8.020 -1.191
C4H10O 1-Butanol 7.387 8.570 -1.183
C2H5SC2H5 Diethyl sulfide 9.370 10.549 -1.179
C4H10O Ethoxy ethane 7.567 8.730 -1.162
CH2CHCH3 Propene 4.837 5.990 -1.153
C3H8O3 1,2,3-Propanetriol 6.711 7.860 -1.148
C2H4 Ethylene 3.042 4.188 -1.145
C2H4 Ethylene 3.042 4.188 -1.145
CH3CHCHCH3 2-Butene, (E)- 6.737 7.880 -1.143
C5H9N Propanenitrile, 2,2-dimethyl- 8.461 9.591 -1.130
C4H8O Furan, tetrahydro- 6.754 7.880 -1.127
O3 Ozone 1.956 3.079 -1.124
C2H6O2 1,2-Ethanediol 4.597 5.710 -1.113
C3H6 Cyclopropane 4.539 5.640 -1.101
C4H8O2 Ethyl acetate 7.532 8.620 -1.088
N2H4 Hydrazine 2.380 3.460 -1.080
PH3 Phosphine 3.157 4.237 -1.079
PH3 Phosphine 3.157 4.237 -1.079
C3H5Cl 1-Propene, 3-chloro- 6.322 7.400 -1.079
CH3CH2CHO Propanal 5.273 6.350 -1.076
CHF2Cl difluorochloromethane 3.370 4.440 -1.069
C6H5CN phenyl cyanide 10.913 11.981 -1.068
CH2CCH2 allene 4.649 5.690 -1.041
CH3COOH Acetic acid 4.122 5.149 -1.027
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
C12H10 biphenyl 18.622 19.640 -1.018
C4H5N (E)-2-Butenenitrile 7.193 8.201 -1.007
CH3CONH2 Acetamide 4.663 5.670 -1.007
CH3COCH3 Acetone 5.264 6.270 -1.006
CH3COOCH3 methyl acetate 5.805 6.811 -1.006
C4H8O2 1,4-Dioxane 7.425 8.430 -1.005
CH3CH2OH Ethanol 4.108 5.112 -1.004
CH3OCH3 Dimethyl ether 4.157 5.160 -1.003
HCOOC2H5 Ethyl formate 5.878 6.880 -1.002
C3H7ONO Propyl nitrite 7.513 8.500 -0.987
CH3NO2 Methane, nitro- 3.837 4.800 -0.962
CHONH2 formamide 3.121 4.080 -0.958
CHONH2 formamide 3.122 4.080 -0.958
CHONH2 formamide 3.122 4.080 -0.958
C3H7OH 1-Propanol 5.723 6.670 -0.947
CH3CHOHCH3 Isopropyl alcohol 5.734 6.670 -0.936
SO2 Sulfur dioxide 2.962 3.882 -0.920
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
C2H4O Ethylene oxide 3.524 4.431 -0.906
C3H7ONO Propyl nitrite 7.598 8.500 -0.902
SeF6 Selenium hexafluoride 4.418 5.320 -0.901
CH3OCHO methyl formate 4.159 5.050 -0.891
C3H6O3 1,3,5-Trioxane 6.138 7.020 -0.882
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
HCN Hydrogen cyanide 1.795 2.593 -0.798
HCN Hydrogen cyanide 1.795 2.593 -0.798
CH3CF3 Ethane, 1,1,1-trifluoro- 3.607 4.400 -0.793
NH3 Ammonia 1.313 2.103 -0.790
NH3 Ammonia 1.313 2.103 -0.790
CH3NH2 methyl amine 2.971 3.754 -0.782
CH3NH2 methyl amine 2.971 3.754 -0.782
HCOOH Formic acid 2.547 3.319 -0.772
CH3NHCH3 Dimethylamine 4.686 5.447 -0.761
C2H6 Ethane 3.465 4.226 -0.761
CH3OH Methyl alcohol 2.453 3.210 -0.757
CH3OH Methyl alcohol 2.453 3.210 -0.756
C3H8 Propane 5.176 5.921 -0.746
H2CO Formaldehyde 2.034 2.770 -0.736
CH3CN Acetonitrile 3.546 4.280 -0.734
NF3 Nitrogen trifluoride 2.095 2.810 -0.714
CF4 Carbon tetrafluoride 2.116 2.824 -0.709
SF6 Sulfur Hexafluoride 3.784 4.490 -0.706
CHF3 Methane, trifluoro- 2.097 2.801 -0.704
CH2F2 Methane, difluoro- 2.061 2.761 -0.700
N(CH3)3 Trimethylamine 6.381 7.076 -0.695
C2H6 Ethane 3.541 4.226 -0.685
H2O Water 0.818 1.501 -0.683
BF3 Borane, trifluoro- 1.795 2.420 -0.625
SiF4 Silicon tetrafluoride 2.720 3.319 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CH3CHO Acetaldehyde 3.698 4.278 -0.580
GeF4 Germanium tetrafluoride 3.479 4.050 -0.571
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
C3H2N2 Malononitrile 5.246 5.790 -0.543
CH3F Methyl fluoride 2.001 2.540 -0.539
CH3F Methyl fluoride 2.001 2.540 -0.539
C5H8 Spiropentane 7.515 8.049 -0.534
CH4 Methane 1.914 2.448 -0.534
CH4 Methane 1.915 2.448 -0.533
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
FCN Cyanogen fluoride 2.030 2.550 -0.520
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
PF5 Phosphorus pentafluoride 3.190 3.650 -0.460
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
H2 Hydrogen diatomic 0.379 0.787 -0.408
D2 Deuterium diatomic 0.379 0.783 -0.404
F2 Fluorine diatomic 0.778 1.160 -0.382
F2 Fluorine diatomic 0.778 1.160 -0.382
HF Hydrogen fluoride 0.440 0.800 -0.360
HF Hydrogen fluoride 0.440 0.800 -0.360
C5H12 Butane, 2-methyl- 8.418 8.770 -0.352
CO Carbon monoxide 1.647 1.953 -0.306
H2+ Hydrogen cation 0.314 0.469 -0.156
H2+ Hydrogen cation 0.314 0.469 -0.156
C10H8 Azulene 16.490 15.520 0.970
MgO magnesium oxide 6.957 1.750 5.207
CaO Calcium monoxide 11.730 2.841 8.889