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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-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.165    
NaLi lithium sodium 36.631 39.999 -3.369
CH3CHClCH2CH3 Butane, 2-chloro- 9.233 12.499 -3.266
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.337 11.301 -1.964
PBr3 Phosphorus tribromide 13.154 14.380 -1.226
BCl3 Borane, trichloro- 7.474 8.700 -1.226
CH2CHCHCH2 1,3-Butadiene 7.676 8.881 -1.205
GeCl4 Germanium Tetrachloride 11.325 12.490 -1.165
C6H10O cyclohexanone 10.012 11.061 -1.048
CHBr3 bromoform 10.812 11.840 -1.028
PCl3 Phosphorus trichloride 9.630 10.634 -1.004
SeF6 Selenium hexafluoride 4.320 5.320 -1.000
PF3 Phosphorus trifluoride 3.424 4.414 -0.990
AsCl3 Arsenous trichloride 10.389 11.370 -0.982
C3H8O2 Methane, dimethoxy- 6.752 7.700 -0.948
C5H8O Cyclopentanone 8.358 9.250 -0.892
C5H11N Piperidine 9.447 10.320 -0.873
CH3CH(NH2)CH3 2-Propanamine 6.923 7.769 -0.847
C3H8O2 Methane, dimethoxy- 6.859 7.700 -0.841
GeF4 Germanium tetrafluoride 3.215 4.050 -0.835
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.570 8.401 -0.830
C8H18 Octane 14.412 15.239 -0.828
C5H11N Piperidine 9.501 10.320 -0.819
C3H7NO dimethylformamide 7.003 7.809 -0.807
C3H7NO dimethylformamide 7.003 7.809 -0.807
C2H8N2 Ethylenediamine 6.406 7.200 -0.794
CH3CH2COOH Propanoic Acid 6.170 6.960 -0.790
CH3COCH2CH3 2-Butanone 7.405 8.190 -0.785
NH2CH2CH2CH3 1-Propanamine 6.925 7.700 -0.775
BrCN Cyanogen bromide 5.054 5.824 -0.770
CH2ClCHCl2 1,1,2-trichloroethane 9.499 10.260 -0.761
CS2 Carbon disulfide 7.994 8.749 -0.755
CH2Cl2 Methylene chloride 5.906 6.659 -0.753
CCl2O Phosgene 6.042 6.790 -0.748
CH3CH2Cl Ethyl chloride 5.847 6.590 -0.743
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.765 6.499 -0.734
C4H8O Furan, tetrahydro- 7.151 7.880 -0.730
C4H6O2 2,3-Butanedione 7.477 8.201 -0.724
CHOCH2CH2CH3 Butanal 7.460 8.180 -0.720
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.783 6.499 -0.716
C7H16 heptane 12.657 13.371 -0.714
C5H12 Pentane 9.173 9.879 -0.707
SiCl4 Silane, tetrachloro- 10.564 11.269 -0.705
C6H5OCH3 Anisole 12.402 13.100 -0.697
CHFCl2 fluorodichloromethane 5.916 6.611 -0.694
C3H7ONO Propyl nitrite 7.823 8.500 -0.677
CH3SOCH3 Dimethyl sulfoxide 7.295 7.969 -0.674
C4H8O2 Ethyl acetate 7.948 8.620 -0.672
C4H10O 2-Butanol, (.+/-.)- 7.908 8.570 -0.661
CSe2 Carbon diselenide 10.627 11.269 -0.642
CH3CH2NH2 Ethylamine 5.230 5.870 -0.640
C2H6O2 1,2-Ethanediol 5.071 5.710 -0.639
CH3CH2CH2CH3 Butane 7.389 8.020 -0.631
CH3COOH Acetic acid 4.520 5.149 -0.629
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.256 9.879 -0.623
CH2CHCHCH2 1,3-Butadiene 8.271 8.881 -0.610
Si2H6 disilane 8.802 9.410 -0.608
SF6 Sulfur Hexafluoride 3.882 4.490 -0.608
C4H10O 1-Butanol 7.963 8.570 -0.606
CF3Br Bromotrifluoromethane 5.046 5.650 -0.604
CH3CH2CHO Propanal 5.752 6.350 -0.597
CH3SCH3 Dimethyl sulfide 6.953 7.550 -0.597
CH3COOCH3 methyl acetate 6.222 6.811 -0.589
CH3CH(CH3)CH3 Isobutane 7.429 8.009 -0.581
CH3CH(CH3)CH3 Isobutane 7.429 8.009 -0.581
C2H4S Thiirane 6.335 6.910 -0.575
C6H12 hex-1-ene 11.083 11.650 -0.568
CH3CH2CH2CH3 Butane 7.453 8.020 -0.567
CH3OCH3 Dimethyl ether 4.601 5.160 -0.559
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.505 8.049 -0.545
CH3CH2OH Ethanol 4.569 5.112 -0.543
CH2ClCH2OH 2-Chloroethanol 6.359 6.880 -0.522
CH3Br methyl bromide 5.090 5.610 -0.520
CH3OCHO methyl formate 4.535 5.050 -0.515
NF3 Nitrogen trifluoride 2.295 2.810 -0.515
CH3COCH3 Acetone 5.757 6.270 -0.513
C2H4O Ethylene oxide 3.922 4.431 -0.509
CH3CHCl2 Ethane, 1,1-dichloro- 7.660 8.161 -0.500
SiF4 Silicon tetrafluoride 2.819 3.319 -0.500
C3H6 Cyclopropane 5.149 5.640 -0.491
CHONH2 formamide 3.595 4.080 -0.484
CHONH2 formamide 3.596 4.080 -0.484
H2Se Hydrogen selenide 4.290 4.770 -0.480
CH3CH2SH ethanethiol 6.908 7.380 -0.472
CH3CH2SH ethanethiol 6.915 7.380 -0.464
CH2F2 Methane, difluoro- 2.299 2.761 -0.462
CHF3 Methane, trifluoro- 2.341 2.801 -0.459
CH3CCCH3 2-Butyne 7.021 7.480 -0.459
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.571 8.030 -0.459
BF3 Borane, trifluoro- 1.966 2.420 -0.454
CH3CONH2 Acetamide 5.217 5.670 -0.452
C2N2 Cyanogen 4.566 5.015 -0.449
C2N2 Cyanogen 4.566 5.015 -0.449
C6H4O2 parabenzoquinone 10.782 11.229 -0.448
HCOOH Formic acid 2.873 3.319 -0.446
HBr hydrogen bromide 3.170 3.616 -0.446
CCl4 Carbon tetrachloride 9.557 10.002 -0.445
SO2 Sulfur dioxide 3.438 3.882 -0.445
CH3NO2 Methane, nitro- 4.356 4.800 -0.443
O3 Ozone 2.645 3.079 -0.434
N2H4 Hydrazine 3.030 3.460 -0.430
CH2FCl fluorochloromethane 4.088 4.509 -0.421
NO2 Nitrogen dioxide 2.489 2.910 -0.421
NO2 Nitrogen dioxide 2.489 2.910 -0.421
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.581 8.000 -0.420
CH3CHOHCH3 Isopropyl alcohol 6.250 6.670 -0.419
C3H7OH 1-Propanol 6.251 6.670 -0.419
N2O Nitrous oxide 2.592 2.998 -0.405
N2O Nitrous oxide 2.592 2.998 -0.405
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.755 8.150 -0.395
CH3CCH propyne 5.157 5.550 -0.393
CHCl3 Chloroform 7.738 8.129 -0.391
CH2CO Ketene 4.020 4.400 -0.380
H2CO Formaldehyde 2.394 2.770 -0.376
H2CO Formaldehyde 2.394 2.770 -0.376
C6H5OH phenol 10.541 10.909 -0.368
C10H8 naphthalene 17.037 17.400 -0.363
Cl2 Chlorine diatomic 4.248 4.610 -0.362
Cl2 Chlorine diatomic 4.248 4.610 -0.362
C6H5F Fluorobenzene 9.840 10.200 -0.360
CH3OH Methyl alcohol 2.864 3.210 -0.346
CH3OH Methyl alcohol 2.864 3.210 -0.346
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.534 7.880 -0.346
CHF2Cl difluorochloromethane 4.105 4.440 -0.335
OCS Carbonyl sulfide 4.763 5.090 -0.327
CH3Cl Methyl chloride 4.090 4.416 -0.326
H2O Water 1.181 1.501 -0.320
CH2CHCH2CH2CH3 1-pentene 9.333 9.650 -0.317
SiH4 Silane 4.474 4.777 -0.303
SiH4 Silane 4.474 4.777 -0.303
CH2CHCHO Acrolein 6.085 6.379 -0.295
CH3CHCHCH3 2-Butene, (E)- 7.593 7.880 -0.287
CO2 Carbon dioxide 2.226 2.507 -0.281
CO2 Carbon dioxide 2.226 2.507 -0.281
Cl Chlorine atom 1.901 2.180 -0.279
H2S Hydrogen sulfide 3.369 3.631 -0.262
H2S Hydrogen sulfide 3.369 3.631 -0.262
NH3 Ammonia 1.849 2.103 -0.254
NH3 Ammonia 1.849 2.103 -0.254
Ar Argon atom 1.417 1.664 -0.247
CH2CHCH2CH3 1-Butene 7.587 7.830 -0.244
CH3F Methyl fluoride 2.299 2.540 -0.241
CH3F Methyl fluoride 2.299 2.540 -0.241
CH3NH2 methyl amine 3.523 3.754 -0.231
CH3NH2 methyl amine 3.523 3.754 -0.231
CH2CCl2 Ethene, 1,1-dichloro- 7.600 7.830 -0.230
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.773 8.000 -0.228
O2 Oxygen diatomic 1.345 1.562 -0.217
HCl Hydrogen chloride 2.299 2.515 -0.216
HCl Hydrogen chloride 2.299 2.515 -0.216
HCN Hydrogen cyanide 2.378 2.593 -0.215
HCN Hydrogen cyanide 2.378 2.593 -0.215
Br2 Bromine diatomic 6.225 6.431 -0.206
CH3NHCH3 Dimethylamine 5.250 5.447 -0.197
C2H6 Ethane 4.041 4.226 -0.186
O Oxygen atom 0.620 0.802 -0.182
CO Carbon monoxide 1.771 1.953 -0.182
CO Carbon monoxide 1.771 1.953 -0.182
NO Nitric oxide 1.517 1.698 -0.182
NO Nitric oxide 1.517 1.698 -0.182
C3H8 Propane 5.744 5.921 -0.177
C2H6 Ethane 4.051 4.226 -0.175
CH3CN Acetonitrile 4.105 4.280 -0.174
CH2CHCH3 Propene 5.826 5.990 -0.163
CH3CHO Acetaldehyde 4.116 4.278 -0.162
HF Hydrogen fluoride 0.639 0.800 -0.161
HF Hydrogen fluoride 0.639 0.800 -0.161
F Fluorine atom 0.401 0.557 -0.156
F Fluorine atom 0.401 0.557 -0.156
C2H2 Acetylene 3.338 3.487 -0.149
C6H5CHCH2 Styrene 14.264 14.409 -0.146
C2H4 Ethylene 4.073 4.188 -0.115
C2H4 Ethylene 4.073 4.188 -0.115
Ne Neon atom 0.271 0.381 -0.110
Ne Neon atom 0.271 0.381 -0.110
FCN Cyanogen fluoride 2.451 2.550 -0.099
F2 Fluorine diatomic 1.062 1.160 -0.098
F2 Fluorine diatomic 1.062 1.160 -0.098
N Nitrogen atom 1.009 1.100 -0.091
O2 Oxygen diatomic 1.471 1.562 -0.091
O2 Oxygen diatomic 1.471 1.562 -0.091
N(CH3)3 Trimethylamine 6.994 7.076 -0.081
CH4 Methane 2.371 2.448 -0.077
CH4 Methane 2.371 2.448 -0.077
N2 Nitrogen diatomic 1.639 1.710 -0.071
N2 Nitrogen diatomic 1.639 1.710 -0.071
N2 Nitrogen diatomic 1.639 1.710 -0.071
H2+ Hydrogen cation 0.420 0.469 -0.049
H2+ Hydrogen cation 0.420 0.469 -0.049
C Carbon atom 1.714 1.760 -0.046
H Hydrogen atom 0.636 0.667 -0.030
H Hydrogen atom 0.636 0.667 -0.030
HD Deuterium hydride 0.767 0.791 -0.024
H2 Hydrogen diatomic 0.767 0.787 -0.021
H2 Hydrogen diatomic 0.767 0.787 -0.021
D2 Deuterium diatomic 0.767 0.783 -0.016
C6H5Cl chlorobenzene 11.897 11.861 0.036
CO Carbon monoxide 2.019 1.953 0.066
C4H2 Diacetylene 6.886 6.811 0.075
C4H2 Diacetylene 6.886 6.811 0.075
PH3 Phosphine 4.360 4.237 0.123
PH3 Phosphine 4.360 4.237 0.123
C3H2N2 Malononitrile 5.945 5.790 0.155
C6H4Cl2 1,3-dichlorobenzene 13.890 13.729 0.161
B Boron atom 3.225 3.030 0.195
C6H5CN phenyl cyanide 12.237 11.981 0.256
C5H12 Butane, 2-methyl- 9.086 8.770 0.317
CH2CCH2 allene 6.013 5.690 0.323
C3H5Cl 1-Propene, 3-chloro- 7.753 7.400 0.352
Li Lithium atom 24.999 24.330 0.669
C12H10 biphenyl 20.349 19.640 0.708
C10H8 Azulene 19.087 15.520 3.567