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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/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.667    
NaLi lithium sodium 32.918 39.999 -7.081
CH3CHClCH2CH3 Butane, 2-chloro- 9.418 12.499 -3.082
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.364 11.301 -1.936
CSe2 Carbon diselenide 9.399 11.269 -1.871
CS2 Carbon disulfide 7.010 8.749 -1.739
BCl3 Borane, trichloro- 7.190 8.700 -1.510
PCl3 Phosphorus trichloride 9.203 10.634 -1.431
C5H12O 1-Pentanol 10.163 11.581 -1.417
Cl2 Chlorine diatomic 3.218 4.610 -1.392
Cl2 Chlorine diatomic 3.218 4.610 -1.392
AsCl3 Arsenous trichloride 10.088 11.370 -1.282
CH2Cl2 Methylene chloride 5.385 6.659 -1.275
PBr3 Phosphorus tribromide 13.141 14.380 -1.239
H2Se Hydrogen selenide 3.602 4.770 -1.168
CH2CHCHCH2 1,3-Butadiene 7.756 8.881 -1.125
SiCl4 Silane, tetrachloro- 10.176 11.269 -1.093
GeCl4 Germanium Tetrachloride 11.424 12.490 -1.066
CH3CH2Cl Ethyl chloride 5.575 6.590 -1.015
Br2 Bromine diatomic 5.420 6.431 -1.011
CHBr3 bromoform 10.831 11.840 -1.009
HBr hydrogen bromide 2.619 3.616 -0.997
CH3Br methyl bromide 4.623 5.610 -0.987
CH2ClCHCl2 1,1,2-trichloroethane 9.312 10.260 -0.948
H2S Hydrogen sulfide 2.685 3.631 -0.946
H2S Hydrogen sulfide 2.685 3.631 -0.946
Si2H6 disilane 8.486 9.410 -0.924
C2H4S Thiirane 5.999 6.910 -0.911
SiH4 Silane 3.873 4.777 -0.904
HCl Hydrogen chloride 1.614 2.515 -0.901
HCl Hydrogen chloride 1.614 2.515 -0.901
SiH4 Silane 3.879 4.777 -0.899
CH3Cl Methyl chloride 3.517 4.416 -0.899
BrCN Cyanogen bromide 4.952 5.824 -0.872
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.160 8.030 -0.870
CHFCl2 fluorodichloromethane 5.746 6.611 -0.864
CH3SCH3 Dimethyl sulfide 6.704 7.550 -0.846
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.678 6.499 -0.821
CCl2O Phosgene 5.994 6.790 -0.796
OCS Carbonyl sulfide 4.312 5.090 -0.779
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.374 8.150 -0.776
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.732 6.499 -0.767
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.239 8.000 -0.762
(CH3)3CC(CH3)3 tetramethylbutane 14.867 15.610 -0.743
C5H11Cl Pentane, 1-chloro- 11.282 12.000 -0.718
CH3CH2SH ethanethiol 6.665 7.380 -0.714
CHCl3 Chloroform 7.417 8.129 -0.712
PH3 Phosphine 3.553 4.237 -0.684
PH3 Phosphine 3.553 4.237 -0.684
CH3CHCl2 Ethane, 1,1-dichloro- 7.499 8.161 -0.661
CH3CCl3 Ethane, 1,1,1-trichloro- 9.471 10.120 -0.648
CH2FCl fluorochloromethane 3.866 4.509 -0.643
CH2ClCH2OH 2-Chloroethanol 6.254 6.880 -0.627
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.783 8.401 -0.618
CCl4 Carbon tetrachloride 9.386 10.002 -0.616
CFCl3 Trichloromonofluoromethane 7.637 8.249 -0.613
CH2CHCHCH2 1,3-Butadiene 8.275 8.881 -0.606
CHClCCl2 Trichloroethylene 9.158 9.751 -0.593
CH2CCl2 Ethene, 1,1-dichloro- 7.240 7.830 -0.590
C5H12 Propane, 2,2-dimethyl- 9.651 10.240 -0.589
CH3CCH propyne 4.964 5.550 -0.586
CH3CH2SH ethanethiol 6.800 7.380 -0.580
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.437 8.000 -0.563
C2H2 Acetylene 2.927 3.487 -0.560
PF3 Phosphorus trifluoride 3.857 4.414 -0.558
CCl3CHO trichloroacetaldehyde 9.977 10.500 -0.523
O3 Ozone 2.569 3.079 -0.511
CH2CO Ketene 3.912 4.400 -0.487
CF2Cl2 difluorodichloromethane 5.916 6.370 -0.455
C2H4 Ethylene 3.737 4.188 -0.451
C2H4 Ethylene 3.737 4.188 -0.451
C3H6 Cyclopropane 5.191 5.640 -0.449
CH3CH2CH2CH3 Butane 7.578 8.020 -0.442
CH3CH2OH Ethanol 4.671 5.112 -0.441
CH3OCH3 Dimethyl ether 4.725 5.160 -0.435
C5H10 Cyclopentane 8.736 9.170 -0.434
CH3CH(NH2)CH3 2-Propanamine 7.340 7.769 -0.429
N2H4 Hydrazine 3.035 3.460 -0.425
C3H8O2 Methane, dimethoxy- 7.277 7.700 -0.423
NH2CH2CH2CH3 1-Propanamine 7.277 7.700 -0.422
C2H4O Ethylene oxide 4.009 4.431 -0.421
C4H10O Methyl propyl ether 8.441 8.860 -0.419
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
NH3 Ammonia 1.695 2.103 -0.408
NH3 Ammonia 1.695 2.103 -0.408
H2O Water 1.095 1.501 -0.406
C2H6O2 1,2-Ethanediol 5.304 5.710 -0.406
D2 Deuterium diatomic 0.379 0.783 -0.404
C5H12 Pentane 9.478 9.879 -0.402
H2CO Formaldehyde 2.371 2.770 -0.399
CH3CH2CH2CH3 Butane 7.623 8.020 -0.397
C2H6 Ethane 3.830 4.226 -0.396
CH3OH Methyl alcohol 2.818 3.210 -0.392
CH3OH Methyl alcohol 2.818 3.210 -0.391
CH3CH2NH2 Ethylamine 5.481 5.870 -0.388
HCN Hydrogen cyanide 2.210 2.593 -0.383
HCN Hydrogen cyanide 2.210 2.593 -0.383
C9H20 Nonane 16.997 17.370 -0.374
C5H10 2-Pentene, (E)- 9.468 9.839 -0.371
CH3CCCH3 2-Butyne 7.112 7.480 -0.368
CF3Cl Methane, chlorotrifluoro- 4.286 4.650 -0.364
C2N2 Cyanogen 4.654 5.015 -0.360
C2N2 Cyanogen 4.654 5.015 -0.360
CH4 Methane 2.088 2.448 -0.360
CH4 Methane 2.088 2.448 -0.360
C5H12O Propane, 1-ethoxy- 10.329 10.680 -0.351
N2O Nitrous oxide 2.651 2.998 -0.346
N2O Nitrous oxide 2.651 2.998 -0.346
NO2 Nitrogen dioxide 2.581 2.910 -0.329
NO2 Nitrogen dioxide 2.581 2.910 -0.329
C2H6 Ethane 3.898 4.226 -0.328
C2H6O2S Dimethyl sulfone 8.088 8.401 -0.312
CF3Br Bromotrifluoromethane 5.341 5.650 -0.310
CH2F2 Methane, difluoro- 2.458 2.761 -0.302
CH3CH(CH3)CH3 Isobutane 7.711 8.009 -0.298
CH3CH(CH3)CH3 Isobutane 7.711 8.009 -0.298
CH3NH2 methyl amine 3.460 3.754 -0.293
CH3NH2 methyl amine 3.460 3.754 -0.293
CH3F Methyl fluoride 2.248 2.540 -0.292
CH3F Methyl fluoride 2.249 2.540 -0.291
CHF2Cl difluorochloromethane 4.149 4.440 -0.290
C5H10O 3-Pentanone 9.647 9.930 -0.283
C6H14 Hexane 11.348 11.630 -0.282
C2H8N2 Ethylenediamine 6.921 7.200 -0.279
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.608 9.879 -0.272
CH3COCH2CH3 2-Butanone 7.925 8.190 -0.266
C4H10O 1-Butanol 8.307 8.570 -0.263
CH3CH2COOH Propanoic Acid 6.711 6.960 -0.250
C4H8O Furan, tetrahydro- 7.631 7.880 -0.250
CH2CHCH3 Propene 5.748 5.990 -0.242
CHOCH2CH2CH3 Butanal 7.939 8.180 -0.241
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.642 7.880 -0.238
CH3CH2CHO Propanal 6.112 6.350 -0.238
O2 Oxygen diatomic 1.331 1.562 -0.231
O2 Oxygen diatomic 1.331 1.562 -0.231
C4H10O Ethoxy ethane 8.500 8.730 -0.230
C5H8O Cyclopentanone 9.027 9.250 -0.223
SO2 Sulfur dioxide 3.665 3.882 -0.217
NO Nitric oxide 1.489 1.698 -0.209
NO Nitric oxide 1.489 1.698 -0.209
C3H7OH 1-Propanol 6.463 6.670 -0.206
C3H7NO dimethylformamide 7.606 7.809 -0.203
C3H7NO dimethylformamide 7.606 7.809 -0.203
CO2 Carbon dioxide 2.311 2.507 -0.197
CO2 Carbon dioxide 2.311 2.507 -0.197
HF Hydrogen fluoride 0.606 0.800 -0.194
HF Hydrogen fluoride 0.606 0.800 -0.194
CH2CHCH2CH2CH3 1-pentene 9.458 9.650 -0.192
CH3COOH Acetic acid 4.960 5.149 -0.190
C5H5N Pyridine 9.305 9.493 -0.188
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.865 8.049 -0.184
C4H4O Furan 7.050 7.230 -0.180
CH3CN Acetonitrile 4.101 4.280 -0.178
C6H10O cyclohexanone 10.898 11.061 -0.162
CH3NO2 Methane, nitro- 4.640 4.800 -0.160
CH3CHCHCH3 2-Butene, (E)- 7.722 7.880 -0.158
H2+ Hydrogen cation 0.314 0.469 -0.156
H2+ Hydrogen cation 0.314 0.469 -0.156
C6H12 hex-1-ene 11.495 11.650 -0.155
BF3 Borane, trifluoro- 2.268 2.420 -0.152
C7H16 heptane 13.222 13.371 -0.148
C4H10O 2-Butanol, (.+/-.)- 8.422 8.570 -0.148
C3H8 Propane 5.776 5.921 -0.146
C6H10 1-Hexyne 10.760 10.900 -0.141
CH3OCHO methyl formate 4.916 5.050 -0.135
C8H18 Octane 15.106 15.239 -0.134
CH2CHCH2CH3 1-Butene 7.700 7.830 -0.130
CHF3 Methane, trifluoro- 2.675 2.801 -0.125
F2 Fluorine diatomic 1.035 1.160 -0.125
F2 Fluorine diatomic 1.035 1.160 -0.125
HCOOH Formic acid 3.203 3.319 -0.116
CO Carbon monoxide 1.837 1.953 -0.116
CO Carbon monoxide 1.837 1.953 -0.116
CHONH2 formamide 3.971 4.080 -0.108
CHONH2 formamide 3.972 4.080 -0.108
CHONH2 formamide 3.972 4.080 -0.107
N2 Nitrogen diatomic 1.603 1.710 -0.107
N2 Nitrogen diatomic 1.603 1.710 -0.107
N2 Nitrogen diatomic 1.603 1.710 -0.107
C6H15N triethylamine 13.273 13.380 -0.106
HCOOC2H5 Ethyl formate 6.777 6.880 -0.103
CH3COOCH3 methyl acetate 6.716 6.811 -0.095
C5H11N Piperidine 10.225 10.320 -0.094
CH3SOCH3 Dimethyl sulfoxide 7.881 7.969 -0.088
CH2CHCHO Acrolein 6.293 6.379 -0.086
C3H7OC3H7 di-n-propyl ether 12.137 12.219 -0.082
CH2CCH2 allene 5.611 5.690 -0.079
CH3COCH3 Acetone 6.197 6.270 -0.073
C4H2 Diacetylene 6.739 6.811 -0.071
C4H2 Diacetylene 6.739 6.811 -0.071
C3H7OC3H7 di-n-propyl ether 12.160 12.219 -0.060
FCN Cyanogen fluoride 2.491 2.550 -0.059
CH2CHCH2CH2CH3 1-pentene 9.598 9.650 -0.052
NF3 Nitrogen trifluoride 2.763 2.810 -0.047
CH3CHOHCH3 Isopropyl alcohol 6.629 6.670 -0.041
CH3CF3 Ethane, 1,1,1-trifluoro- 4.360 4.400 -0.040
C6H5OCH3 Anisole 13.061 13.100 -0.039
C4H5N Pyrrole 7.902 7.940 -0.038
C4H6O2 2,3-Butanedione 8.163 8.201 -0.038
CH3NHCH3 Dimethylamine 5.417 5.447 -0.030
CF4 Carbon tetrafluoride 2.798 2.824 -0.026
C4H8O2 Ethyl acetate 8.602 8.620 -0.018
C5H11N Piperidine 10.303 10.320 -0.017
C3H8O3 1,2,3-Propanetriol 7.876 7.860 0.017
CHOCHCHCH3 2-Butenal 8.531 8.500 0.031
SiF4 Silicon tetrafluoride 3.356 3.319 0.037
CH3CONH2 Acetamide 5.724 5.670 0.054
C4H4O2 2-Oxetanone, 4-methylene- 8.063 8.000 0.063
C2H5SC2H5 Diethyl sulfide 10.634 10.549 0.085
C6H5OH phenol 10.995 10.909 0.085
C6H5CHO benzaldehyde 12.892 12.800 0.092
C4H8O2 1,4-Dioxane 8.526 8.430 0.096
CH3CHO Acetaldehyde 4.388 4.278 0.110
C6H6 Benzene 10.076 9.959 0.116
GeF4 Germanium tetrafluoride 4.175 4.050 0.125
C3H7ONO Propyl nitrite 8.639 8.500 0.139
C4H5N (E)-2-Butenenitrile 8.353 8.201 0.152
C5H9N Propanenitrile, 2,2-dimethyl- 9.760 9.591 0.169
C4H4S Thiophene 9.198 9.010 0.189
C6H5Cl chlorobenzene 12.059 11.861 0.198
C3H7ONO Propyl nitrite 8.705 8.500 0.205
C3H6O3 1,3,5-Trioxane 7.256 7.020 0.236
C3H5Cl 1-Propene, 3-chloro- 7.637 7.400 0.237
SeF6 Selenium hexafluoride 5.585 5.320 0.265
SF6 Sulfur Hexafluoride 4.759 4.490 0.269
C6H5CH3 toluene 12.140 11.861 0.279
CO Carbon monoxide 2.252 1.953 0.299
PF5 Phosphorus pentafluoride 3.991 3.650 0.341
C3H2N2 Malononitrile 6.156 5.790 0.366
C6H4O2 parabenzoquinone 11.615 11.229 0.386
C6H5NH2 aniline 11.993 11.581 0.412
C16H10 Pyrene 30.140 29.720 0.420
N(CH3)3 Trimethylamine 7.502 7.076 0.426
C6H4Cl2 1,3-dichlorobenzene 14.165 13.729 0.436
C10H8 naphthalene 17.848 17.400 0.448
C6H5CHCH2 Styrene 14.873 14.409 0.464
C5H8 Spiropentane 8.684 8.049 0.635
C5H12 Butane, 2-methyl- 9.502 8.770 0.732
C14H10 Anthracene 27.436 26.700 0.736
C6H5NO2 Nitrobenzene 13.037 12.259 0.778
C6H5CN phenyl cyanide 12.882 11.981 0.901
C12H10 biphenyl 21.795 19.640 2.155
C10H8 Azulene 19.431 15.520 3.911
MgO magnesium oxide 7.621 1.750 5.871
CaO Calcium monoxide 12.334 2.841 9.493