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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 HF/aug-cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.236    
NaLi lithium sodium 36.493 39.999 -3.507
CH3CHClCH2CH3 Butane, 2-chloro- 9.197 12.499 -3.303
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.321 11.301 -1.980
C5H12O 1-Pentanol 9.604 11.581 -1.977
C2H6O2S Dimethyl sulfone 7.089 8.401 -1.312
CH2CHCHCH2 1,3-Butadiene 7.581 8.881 -1.300
C5H12 Propane, 2,2-dimethyl- 8.986 10.240 -1.253
C6H10O cyclohexanone 9.917 11.061 -1.144
SeF6 Selenium hexafluoride 4.224 5.320 -1.096
GeCl4 Germanium Tetrachloride 11.416 12.490 -1.075
BCl3 Borane, trichloro- 7.626 8.700 -1.074
PBr3 Phosphorus tribromide 13.363 14.380 -1.017
C3H8O2 Methane, dimethoxy- 6.687 7.700 -1.012
PF3 Phosphorus trifluoride 3.420 4.414 -0.994
C5H12O Propane, 1-ethoxy- 9.695 10.680 -0.985
C8H18 Octane 14.257 15.239 -0.982
C5H11N Piperidine 9.346 10.320 -0.973
C5H8O Cyclopentanone 8.285 9.250 -0.964
PCl3 Phosphorus trichloride 9.684 10.634 -0.950
C5H11Cl Pentane, 1-chloro- 11.061 12.000 -0.939
C5H10 Cyclopentane 8.241 9.170 -0.929
C4H10O Methyl propyl ether 7.933 8.860 -0.927
C5H11N Piperidine 9.400 10.320 -0.919
CH3CH(NH2)CH3 2-Propanamine 6.858 7.769 -0.912
AsCl3 Arsenous trichloride 10.479 11.370 -0.891
C5H10O 2-Pentanone 9.040 9.930 -0.890
C3H7NO dimethylformamide 6.944 7.809 -0.865
C3H7NO dimethylformamide 6.944 7.809 -0.865
CH3COCH2CH3 2-Butanone 7.341 8.190 -0.849
C3H8O2 Methane, dimethoxy- 6.860 7.700 -0.840
C6H14 Hexane 10.791 11.630 -0.838
NH2CH2CH2CH3 1-Propanamine 6.863 7.700 -0.837
C2H8N2 Ethylenediamine 6.366 7.200 -0.834
C4H8O2 1,4-Dioxane 7.601 8.430 -0.829
CH3CH2COOH Propanoic Acid 6.138 6.960 -0.822
C6H5OCH3 Anisole 12.281 13.100 -0.819
C6H5CHO benzaldehyde 11.990 12.800 -0.810
GeF4 Germanium tetrafluoride 3.243 4.050 -0.806
C5H12 Pentane 9.073 9.879 -0.806
C4H8O Furan, tetrahydro- 7.075 7.880 -0.805
CHOCH2CH2CH3 Butanal 7.399 8.180 -0.781
C4H6O2 2,3-Butanedione 7.429 8.201 -0.772
CH3SOCH3 Dimethyl sulfoxide 7.199 7.969 -0.770
Si2H6 disilane 8.644 9.410 -0.766
C4H8O2 Ethyl acetate 7.876 8.620 -0.743
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.663 8.401 -0.738
C5H10 2-Pentene, (E)- 9.104 9.839 -0.736
C4H10O 2-Butanol, (.+/-.)- 7.835 8.570 -0.735
C4H10O Ethoxy ethane 7.999 8.730 -0.731
CH2CHCHCH2 1,3-Butadiene 8.167 8.881 -0.714
CH3CH2CH2CH3 Butane 7.306 8.020 -0.713
CH3CH2Cl Ethyl chloride 5.880 6.590 -0.710
SF6 Sulfur Hexafluoride 3.782 4.490 -0.708
CHBr3 bromoform 11.133 11.840 -0.707
C3H8O3 1,2,3-Propanetriol 7.155 7.860 -0.705
C6H12 hex-1-ene 10.953 11.650 -0.698
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.813 6.499 -0.687
SiCl4 Silane, tetrachloro- 10.589 11.269 -0.680
CH3CH2NH2 Ethylamine 5.193 5.870 -0.676
C4H10O 1-Butanol 7.895 8.570 -0.674
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.209 9.879 -0.671
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.831 6.499 -0.668
CH3CH(CH3)CH3 Isobutane 7.343 8.009 -0.667
CH3CH(CH3)CH3 Isobutane 7.343 8.009 -0.667
C2H6O2 1,2-Ethanediol 5.055 5.710 -0.655
HCOOC2H5 Ethyl formate 6.226 6.880 -0.654
CH3CH2CH2CH3 Butane 7.371 8.020 -0.649
CH3COOCH3 methyl acetate 6.165 6.811 -0.645
CH3CH2CHO Propanal 5.712 6.350 -0.638
CH3COOH Acetic acid 4.512 5.149 -0.638
CH2ClCHCl2 1,1,2-trichloroethane 9.624 10.260 -0.636
CCl2O Phosgene 6.159 6.790 -0.631
C3H6O3 1,3,5-Trioxane 6.400 7.020 -0.620
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.433 8.049 -0.616
CH2Cl2 Methylene chloride 6.044 6.659 -0.615
CS2 Carbon disulfide 8.134 8.749 -0.615
CHOCHCHCH3 2-Butenal 7.892 8.500 -0.608
CH3SCH3 Dimethyl sulfide 6.951 7.550 -0.599
CH3OCH3 Dimethyl ether 4.561 5.160 -0.599
C6H10 1-Hexyne 10.328 10.900 -0.573
CH3CH2OH Ethanol 4.540 5.112 -0.573
CH3CCl3 Ethane, 1,1,1-trichloro- 9.556 10.120 -0.563
C2H4S Thiirane 6.349 6.910 -0.561
CHFCl2 fluorodichloromethane 6.051 6.611 -0.560
CH3COCH3 Acetone 5.714 6.270 -0.556
C3H6 Cyclopropane 5.091 5.640 -0.549
C6H4O2 parabenzoquinone 10.681 11.229 -0.548
C10H8 naphthalene 16.856 17.400 -0.544
C4H4O2 2-Oxetanone, 4-methylene- 7.457 8.000 -0.543
C2H4O Ethylene oxide 3.895 4.431 -0.536
CH3OCHO methyl formate 4.516 5.050 -0.534
C5H9N Propanenitrile, 2,2-dimethyl- 9.065 9.591 -0.526
CH3CCCH3 2-Butyne 6.955 7.480 -0.526
SiF4 Silicon tetrafluoride 2.800 3.319 -0.520
SO2 Sulfur dioxide 3.379 3.882 -0.503
C5H5N Pyridine 9.013 9.493 -0.480
CH2ClCH2OH 2-Chloroethanol 6.401 6.880 -0.479
CH3CHOHCH3 Isopropyl alcohol 6.197 6.670 -0.473
NF3 Nitrogen trifluoride 2.337 2.810 -0.472
CHONH2 formamide 3.608 4.080 -0.471
CHONH2 formamide 3.609 4.080 -0.471
CHONH2 formamide 3.609 4.080 -0.471
CH3CONH2 Acetamide 5.200 5.670 -0.470
C3H7OH 1-Propanol 6.202 6.670 -0.468
C2N2 Cyanogen 4.547 5.015 -0.467
C2N2 Cyanogen 4.547 5.015 -0.467
CH3CH2SH ethanethiol 6.915 7.380 -0.465
CH3CH2SH ethanethiol 6.915 7.380 -0.465
C6H5OH phenol 10.454 10.909 -0.455
CF3Cl Methane, chlorotrifluoro- 4.197 4.650 -0.453
CH3CF3 Ethane, 1,1,1-trifluoro- 3.948 4.400 -0.452
CH2F2 Methane, difluoro- 2.319 2.761 -0.441
C6H5F Fluorobenzene 9.761 10.200 -0.439
CSe2 Carbon diselenide 10.831 11.269 -0.439
CH3NO2 Methane, nitro- 4.364 4.800 -0.436
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.447 7.880 -0.434
BF3 Borane, trifluoro- 1.988 2.420 -0.432
CHF3 Methane, trifluoro- 2.372 2.801 -0.428
HCOOH Formic acid 2.895 3.319 -0.424
CH3CHCl2 Ethane, 1,1-dichloro- 7.737 8.161 -0.424
N2H4 Hydrazine 3.039 3.460 -0.421
CH3CCH propyne 5.132 5.550 -0.418
PF5 Phosphorus pentafluoride 3.245 3.650 -0.405
CF4 Carbon tetrafluoride 2.425 2.824 -0.400
C4H4O Furan 6.831 7.230 -0.399
NO2 Nitrogen dioxide 2.526 2.910 -0.384
NO2 Nitrogen dioxide 2.526 2.910 -0.384
NO2 Nitrogen dioxide 2.526 2.910 -0.384
N2O Nitrous oxide 2.614 2.998 -0.384
N2O Nitrous oxide 2.614 2.998 -0.384
CH2CO Ketene 4.019 4.400 -0.381
SiH4 Silane 4.397 4.777 -0.381
SiH4 Silane 4.397 4.777 -0.381
CH3CHCHCH3 2-Butene, (E)- 7.503 7.880 -0.377
O3 Ozone 2.714 3.079 -0.365
CH3Br methyl bromide 5.249 5.610 -0.361
H2CO Formaldehyde 2.410 2.770 -0.360
H2CO Formaldehyde 2.410 2.770 -0.360
CFCl3 Trichloromonofluoromethane 7.895 8.249 -0.355
CH3OH Methyl alcohol 2.857 3.210 -0.352
CH3OH Methyl alcohol 2.857 3.210 -0.352
C4H5N (E)-2-Butenenitrile 7.853 8.201 -0.348
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.688 8.030 -0.342
CH2FCl fluorochloromethane 4.174 4.509 -0.335
CH2CHCH2CH3 1-Butene 7.495 7.830 -0.335
C6H5CHCH2 Styrene 14.075 14.409 -0.335
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.673 8.000 -0.327
CF2Cl2 difluorodichloromethane 6.045 6.370 -0.326
C6H5NH2 aniline 11.291 11.581 -0.289
H2O Water 1.220 1.501 -0.282
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.874 8.150 -0.276
CCl4 Carbon tetrachloride 9.728 10.002 -0.274
CH3Cl Methyl chloride 4.167 4.416 -0.249
CH3NH2 methyl amine 3.507 3.754 -0.247
CH3NH2 methyl amine 3.507 3.754 -0.247
CO2 Carbon dioxide 2.261 2.507 -0.246
CO2 Carbon dioxide 2.261 2.507 -0.246
CH3NHCH3 Dimethylamine 5.204 5.447 -0.244
C4H5N Pyrrole 7.697 7.940 -0.243
CHF2Cl difluorochloromethane 4.197 4.440 -0.242
C3H8 Propane 5.681 5.921 -0.241
CH3F Methyl fluoride 2.302 2.540 -0.238
CH3F Methyl fluoride 2.302 2.540 -0.238
OCS Carbonyl sulfide 4.857 5.090 -0.233
C2H6 Ethane 3.995 4.226 -0.231
NH3 Ammonia 1.873 2.103 -0.229
NH3 Ammonia 1.874 2.103 -0.229
CH2CHCH3 Propene 5.762 5.990 -0.228
Cl2 Chlorine diatomic 4.382 4.610 -0.228
Cl2 Chlorine diatomic 4.382 4.610 -0.228
CHCl3 Chloroform 7.903 8.129 -0.226
C2H6 Ethane 4.009 4.226 -0.218
C6H5NO2 Nitrobenzene 12.043 12.259 -0.217
HBr hydrogen bromide 3.404 3.616 -0.212
HCN Hydrogen cyanide 2.387 2.593 -0.206
HCN Hydrogen cyanide 2.387 2.593 -0.206
CH3CN Acetonitrile 4.085 4.280 -0.194
C6H5CH3 toluene 11.677 11.861 -0.184
CH3CHO Acetaldehyde 4.098 4.278 -0.180
CO Carbon monoxide 1.791 1.953 -0.162
CO Carbon monoxide 1.791 1.953 -0.162
N(CH3)3 Trimethylamine 6.920 7.076 -0.155
O2 Oxygen diatomic 1.409 1.562 -0.153
H2S Hydrogen sulfide 3.486 3.631 -0.144
H2S Hydrogen sulfide 3.486 3.631 -0.144
C2H4 Ethylene 4.047 4.188 -0.141
C2H4 Ethylene 4.047 4.188 -0.141
NO Nitric oxide 1.558 1.698 -0.141
NO Nitric oxide 1.558 1.698 -0.141
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.864 8.000 -0.137
C2H2 Acetylene 3.352 3.487 -0.135
CH2CCl2 Ethene, 1,1-dichloro- 7.697 7.830 -0.133
Cl Chlorine atom 2.057 2.180 -0.123
O Oxygen atom 0.682 0.802 -0.120
Ar Argon atom 1.547 1.664 -0.117
HF Hydrogen fluoride 0.691 0.800 -0.109
HF Hydrogen fluoride 0.691 0.800 -0.109
CH4 Methane 2.348 2.448 -0.100
CH4 Methane 2.348 2.448 -0.100
F Fluorine atom 0.461 0.557 -0.096
HCl Hydrogen chloride 2.430 2.515 -0.085
HCl Hydrogen chloride 2.430 2.515 -0.085
C2H5SC2H5 Diethyl sulfide 10.473 10.549 -0.077
CHClCCl2 Trichloroethylene 9.675 9.751 -0.076
FCN Cyanogen fluoride 2.478 2.550 -0.072
C6H6 Benzene 9.888 9.959 -0.071
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
H2+ Hydrogen cation 0.422 0.469 -0.047
H2+ Hydrogen cation 0.422 0.469 -0.047
F2 Fluorine diatomic 1.116 1.160 -0.044
F2 Fluorine diatomic 1.116 1.160 -0.044
O2 Oxygen diatomic 1.526 1.562 -0.036
O2 Oxygen diatomic 1.526 1.562 -0.036
HD Deuterium hydride 0.767 0.791 -0.023
H2 Hydrogen diatomic 0.767 0.787 -0.020
H2 Hydrogen diatomic 0.767 0.787 -0.020
D2 Deuterium diatomic 0.767 0.783 -0.016
H Hydrogen atom 0.663 0.667 -0.004
C6H5Cl chlorobenzene 11.866 11.861 0.005
C Carbon atom 1.767 1.760 0.007
C4H2 Diacetylene 6.848 6.811 0.037
C4H2 Diacetylene 6.848 6.811 0.037
C5H8 Spiropentane 8.096 8.049 0.046
Br2 Bromine diatomic 6.480 6.431 0.049
C4H4S Thiophene 9.114 9.010 0.105
CO Carbon monoxide 2.067 1.953 0.114
C3H2N2 Malononitrile 5.911 5.790 0.122
C6H5CN phenyl cyanide 12.109 11.981 0.129
PH3 Phosphine 4.383 4.237 0.147
PH3 Phosphine 4.383 4.237 0.147
C6H4Cl2 1,3-dichlorobenzene 13.911 13.729 0.182
C5H12 Butane, 2-methyl- 8.986 8.770 0.216
B Boron atom 3.282 3.030 0.252
CH2CCH2 allene 5.958 5.690 0.268
C3H5Cl 1-Propene, 3-chloro- 7.748 7.400 0.348
C10H8 Azulene 18.884 15.520 3.364
MgO magnesium oxide 9.807 1.750 8.057