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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 TPSSh/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.486    
NaLi lithium sodium 35.160 39.999 -4.839
CH3CHClCH2CH3 Butane, 2-chloro- 9.007 12.499 -3.493
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.990 11.301 -2.311
CSe2 Carbon diselenide 9.225 11.269 -2.045
TiCl4 Titanium tetrachloride 13.040 15.001 -1.961
PCl3 Phosphorus trichloride 8.717 10.634 -1.917
CS2 Carbon disulfide 6.840 8.749 -1.909
PBr3 Phosphorus tribromide 12.523 14.380 -1.857
C5H12O 1-Pentanol 9.736 11.581 -1.845
BCl3 Borane, trichloro- 6.871 8.700 -1.829
AsCl3 Arsenous trichloride 9.627 11.370 -1.743
GeCl4 Germanium Tetrachloride 10.845 12.490 -1.646
SiCl4 Silane, tetrachloro- 9.629 11.269 -1.641
CH2Cl2 Methylene chloride 5.155 6.659 -1.504
Cl2 Chlorine diatomic 3.129 4.610 -1.481
CHBr3 bromoform 10.380 11.840 -1.460
Si2H6 disilane 7.969 9.410 -1.441
(CH3)3CC(CH3)3 tetramethylbutane 14.227 15.610 -1.383
CH2ClCHCl2 1,1,2-trichloroethane 8.885 10.260 -1.375
H2Se Hydrogen selenide 3.482 4.770 -1.288
CH3CH2Cl Ethyl chloride 5.354 6.590 -1.236
C5H11Cl Pentane, 1-chloro- 10.819 12.000 -1.181
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.876 8.030 -1.154
Br2 Bromine diatomic 5.286 6.431 -1.145
CHFCl2 fluorodichloromethane 5.468 6.611 -1.143
SiH4 Silane 3.645 4.777 -1.132
SiH4 Silane 3.645 4.777 -1.132
CH3Br methyl bromide 4.489 5.610 -1.121
C2H4S Thiirane 5.805 6.910 -1.104
CH3SCH3 Dimethyl sulfide 6.455 7.550 -1.095
C9H20 Nonane 16.282 17.370 -1.089
CH3CCl3 Ethane, 1,1,1-trichloro- 9.035 10.120 -1.085
HBr hydrogen bromide 2.534 3.616 -1.082
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.927 8.000 -1.073
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.078 8.150 -1.072
CHCl3 Chloroform 7.060 8.129 -1.069
CCl2O Phosgene 5.726 6.790 -1.064
CCl4 Carbon tetrachloride 8.944 10.002 -1.059
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.443 6.499 -1.056
H2S Hydrogen sulfide 2.583 3.631 -1.048
BrCN Cyanogen bromide 4.776 5.824 -1.047
CCl3CHO trichloroacetaldehyde 9.460 10.500 -1.041
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.478 6.499 -1.021
C5H12 Propane, 2,2-dimethyl- 9.219 10.240 -1.021
CH3Cl Methyl chloride 3.407 4.416 -1.009
CH3CHCl2 Ethane, 1,1-dichloro- 7.160 8.161 -1.001
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.414 8.401 -0.986
CHClCCl2 Trichloroethylene 8.776 9.751 -0.974
CH3CH2SH ethanethiol 6.407 7.380 -0.973
CFCl3 Trichloromonofluoromethane 7.278 8.249 -0.971
HCl Hydrogen chloride 1.547 2.515 -0.967
OCS Carbonyl sulfide 4.186 5.090 -0.904
CH2CCl2 Ethene, 1,1-dichloro- 6.952 7.830 -0.878
CH2ClCH2OH 2-Chloroethanol 6.006 6.880 -0.874
CH3CH2SH ethanethiol 6.506 7.380 -0.874
CH2CHCHCH2 1,3-Butadiene 8.010 8.881 -0.871
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.130 8.000 -0.871
PH3 Phosphine 3.417 4.237 -0.820
C5H12O Propane, 1-ethoxy- 9.865 10.680 -0.814
C4H10O Methyl propyl ether 8.049 8.860 -0.811
CH2FCl fluorochloromethane 3.699 4.509 -0.810
C3H8O2 Methane, dimethoxy- 6.906 7.700 -0.793
C5H12 Pentane 9.088 9.879 -0.792
CH3CCH propyne 4.761 5.550 -0.789
CH3CH(NH2)CH3 2-Propanamine 6.985 7.769 -0.784
C5H10 Cyclopentane 8.387 9.170 -0.783
PF3 Phosphorus trifluoride 3.641 4.414 -0.773
C8H18 Octane 14.476 15.239 -0.763
C5H10 2-Pentene, (E)- 9.084 9.839 -0.756
NH2CH2CH2CH3 1-Propanamine 6.945 7.700 -0.754
C6H14 Hexane 10.877 11.630 -0.752
CH3CH2CH2CH3 Butane 7.269 8.020 -0.751
CF2Cl2 difluorodichloromethane 5.638 6.370 -0.733
C5H10O 3-Pentanone 9.219 9.930 -0.710
C2H6O2S Dimethyl sulfone 7.690 8.401 -0.710
CH3CH2CH2CH3 Butane 7.313 8.020 -0.707
C7H16 heptane 12.670 13.371 -0.700
CH3CCCH3 2-Butyne 6.782 7.480 -0.699
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.183 9.879 -0.696
C3H8O2 Methane, dimethoxy- 7.004 7.700 -0.696
C2H2 Acetylene 2.828 3.487 -0.659
CH3CH2NH2 Ethylamine 5.212 5.870 -0.657
CH3OCH3 Dimethyl ether 4.505 5.160 -0.655
C3H7OC3H7 di-n-propyl ether 11.574 12.219 -0.645
CH3COCH2CH3 2-Butanone 7.550 8.190 -0.640
C6H10O cyclohexanone 10.424 11.061 -0.636
CH3CH2OH Ethanol 4.476 5.112 -0.636
CH3CH(CH3)CH3 Isobutane 7.375 8.009 -0.635
C2H6O2 1,2-Ethanediol 5.081 5.710 -0.629
C2H8N2 Ethylenediamine 6.574 7.200 -0.626
C3H6 Cyclopropane 5.015 5.640 -0.625
C4H10O Ethoxy ethane 8.111 8.730 -0.618
C6H12 hex-1-ene 11.033 11.650 -0.618
C6H12 hex-1-ene 11.033 11.650 -0.617
CH2CO Ketene 3.784 4.400 -0.616
C3H7NO dimethylformamide 7.195 7.809 -0.614
CHOCH2CH2CH3 Butanal 7.566 8.180 -0.614
C4H10O 1-Butanol 7.959 8.570 -0.611
C5H8O Cyclopentanone 8.644 9.250 -0.606
C5H10O 2-Pentanone 9.327 9.930 -0.603
C3H7OC3H7 di-n-propyl ether 11.623 12.219 -0.597
C6H10 1-Hexyne 10.307 10.900 -0.593
O3 Ozone 2.496 3.079 -0.583
C4H8O Furan, tetrahydro- 7.300 7.880 -0.580
C5H11N Piperidine 9.743 10.320 -0.576
CF3Cl Methane, chlorotrifluoro- 4.079 4.650 -0.571
C2H4O Ethylene oxide 3.860 4.431 -0.571
C3H7NO dimethylformamide 7.240 7.809 -0.570
C3H7NO dimethylformamide 7.240 7.809 -0.569
N2H4 Hydrazine 2.904 3.460 -0.556
C2H4 Ethylene 3.634 4.188 -0.554
C16H10 Pyrene 29.172 29.720 -0.548
CF3Br Bromotrifluoromethane 5.105 5.650 -0.545
C4H10O 2-Butanol, (.+/-.)- 8.034 8.570 -0.535
CH3CH2CHO Propanal 5.817 6.350 -0.533
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.348 7.880 -0.532
C2N2 Cyanogen 4.490 5.015 -0.525
C2H6 Ethane 3.706 4.226 -0.521
C5H11N Piperidine 9.809 10.320 -0.511
C2H5CN ethyl cyanide 5.729 6.240 -0.511
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.547 8.049 -0.502
CH3OH Methyl alcohol 2.710 3.210 -0.500
CHF2Cl difluorochloromethane 3.944 4.440 -0.496
CH3SOCH3 Dimethyl sulfoxide 7.477 7.969 -0.492
H2CO Formaldehyde 2.278 2.770 -0.492
C5H5N Pyridine 9.002 9.493 -0.491
NH3 Ammonia 1.618 2.103 -0.485
C3H7OH 1-Propanol 6.197 6.670 -0.473
CH3CHCHCH3 2-Butene, (E)- 7.415 7.880 -0.466
HCN Hydrogen cyanide 2.136 2.593 -0.458
C2H6 Ethane 3.769 4.226 -0.457
H2O Water 1.046 1.501 -0.455
CH2CHCH3 Propene 5.542 5.990 -0.447
C3H5Cl 1-Propene, 3-chloro- 6.961 7.400 -0.440
CH2CHCH2CH2CH3 1-pentene 9.220 9.650 -0.429
N2O Nitrous oxide 2.569 2.998 -0.428
CH2CHCH2CH3 1-Butene 7.402 7.830 -0.428
CH3NH2 methyl amine 3.326 3.754 -0.427
C4H4O Furan 6.806 7.230 -0.424
CH2F2 Methane, difluoro- 2.338 2.761 -0.423
CH3COOH Acetic acid 4.727 5.149 -0.422
CH4 Methane 2.026 2.448 -0.422
CH4 Methane 2.026 2.448 -0.422
HCOOC2H5 Ethyl formate 6.461 6.880 -0.420
C4H6O2 2,3-Butanedione 7.785 8.201 -0.415
C4H6O2 2,3-Butanedione 7.785 8.201 -0.415
C4H6O2 2,3-Butanedione 7.786 8.201 -0.415
C4H8O2 Ethyl acetate 8.207 8.620 -0.413
NO2 Nitrogen dioxide 2.498 2.910 -0.413
HD Deuterium hydride 0.384 0.791 -0.407
H2 Hydrogen diatomic 0.384 0.787 -0.404
CH3COOCH3 methyl acetate 6.407 6.811 -0.404
D2 Deuterium diatomic 0.384 0.783 -0.400
C6H5F Fluorobenzene 9.809 10.200 -0.391
C6H5CHO benzaldehyde 12.411 12.800 -0.389
CH3F Methyl fluoride 2.162 2.540 -0.378
CH3F Methyl fluoride 2.162 2.540 -0.377
SO2 Sulfur dioxide 3.509 3.882 -0.374
CH3COCH3 Acetone 5.896 6.270 -0.373
C3H8 Propane 5.548 5.921 -0.373
CH3OCHO methyl formate 4.678 5.050 -0.372
C3H8O3 1,2,3-Propanetriol 7.504 7.860 -0.356
CH3CHOHCH3 Isopropyl alcohol 6.317 6.670 -0.353
C4H8O2 1,4-Dioxane 8.082 8.430 -0.348
CH3NO2 Methane, nitro- 4.455 4.800 -0.344
CHOCHCHCH3 2-Butenal 8.156 8.500 -0.344
C2H5SC2H5 Diethyl sulfide 10.210 10.549 -0.339
CH3CN Acetonitrile 3.944 4.280 -0.336
CHONH2 formamide 3.745 4.080 -0.335
CHONH2 formamide 3.746 4.080 -0.334
C4H2 Diacetylene 6.477 6.811 -0.333
O2 Oxygen diatomic 1.241 1.562 -0.321
CH2CHCHO Acrolein 6.062 6.379 -0.317
C4H5N Pyrrole 7.632 7.940 -0.308
C3H7ONO Propyl nitrite 8.194 8.500 -0.306
C6H5OH phenol 10.606 10.909 -0.303
HCOOH Formic acid 3.032 3.319 -0.287
CH3NHCH3 Dimethylamine 5.164 5.447 -0.284
BF3 Borane, trifluoro- 2.137 2.420 -0.283
CO2 Carbon dioxide 2.228 2.507 -0.279
CHF3 Methane, trifluoro- 2.526 2.801 -0.274
NO Nitric oxide 1.432 1.698 -0.266
O2 Oxygen diatomic 1.306 1.562 -0.256
C4H4O2 2-Oxetanone, 4-methylene- 7.746 8.000 -0.254
CH2CCH2 allene 5.442 5.690 -0.248
CH3CF3 Ethane, 1,1,1-trifluoro- 4.155 4.400 -0.244
CH3CONH2 Acetamide 5.437 5.670 -0.232
C5H9N Propanenitrile, 2,2-dimethyl- 9.363 9.591 -0.228
C3H7ONO Propyl nitrite 8.273 8.500 -0.227
C6H5Cl chlorobenzene 11.640 11.861 -0.221
HF Hydrogen fluoride 0.580 0.800 -0.220
NF3 Nitrogen trifluoride 2.607 2.810 -0.202
CO Carbon monoxide 1.754 1.953 -0.199
C14H10 Anthracene 26.503 26.700 -0.197
C6H6 Benzene 9.767 9.959 -0.192
C4H5N (E)-2-Butenenitrile 8.009 8.201 -0.192
SiF4 Silicon tetrafluoride 3.131 3.319 -0.188
CF4 Carbon tetrafluoride 2.653 2.824 -0.171
N2 Nitrogen diatomic 1.544 1.710 -0.166
N2 Nitrogen diatomic 1.544 1.710 -0.166
GeF4 Germanium tetrafluoride 3.885 4.050 -0.165
FCN Cyanogen fluoride 2.395 2.550 -0.155
H2+ Hydrogen cation 0.319 0.469 -0.150
H2+ Hydrogen cation 0.319 0.469 -0.150
SeF6 Selenium hexafluoride 5.173 5.320 -0.146
F2 Fluorine diatomic 1.015 1.160 -0.145
C3H6O3 1,3,5-Trioxane 6.879 7.020 -0.141
C6H5CH3 toluene 11.723 11.861 -0.138
C10H8 naphthalene 17.276 17.400 -0.124
C4H4S Thiophene 8.889 9.010 -0.121
C4H4N2O2 Uracil 9.974 10.090 -0.116
CH3CHO Acetaldehyde 4.164 4.278 -0.115
C6H4Cl2 1,3-dichlorobenzene 13.631 13.729 -0.098
C6H5CHCH2 Styrene 14.349 14.409 -0.061
SF6 Sulfur Hexafluoride 4.438 4.490 -0.052
C6H5NH2 aniline 11.547 11.581 -0.034
C6H4O2 parabenzoquinone 11.233 11.229 0.003
N(CH3)3 Trimethylamine 7.103 7.076 0.027
CH3COCH3 Acetone 6.336 6.270 0.067
PF5 Phosphorus pentafluoride 3.719 3.650 0.070
C3H2N2 Malononitrile 5.920 5.790 0.130
CO Carbon monoxide 2.094 1.953 0.141
C5H8 Spiropentane 8.344 8.049 0.295
C6H5NO2 Nitrobenzene 12.567 12.259 0.308
C5H12 Butane, 2-methyl- 9.090 8.770 0.320
C14H10 Phenanthrene 25.149 24.779 0.370
C12H10 biphenyl 21.014 19.640 1.374
C10H8 Azulene 18.926 15.520 3.406
MgO magnesium oxide 8.238 1.750 6.488
CaO Calcium monoxide 13.001 2.841 10.161