National Institute of Standards and Technology
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 LSDA/cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 3.962    
NaLi lithium sodium 31.366 39.999 -8.633
CH3CHClCH2CH3 Butane, 2-chloro- 8.547 12.499 -3.952
PBr3 Phosphorus tribromide 10.638 14.380 -3.742
CHBr3 bromoform 8.341 11.840 -3.499
CSe2 Carbon diselenide 7.816 11.269 -3.454
AsCl3 Arsenous trichloride 8.416 11.370 -2.955
PCl3 Phosphorus trichloride 7.721 10.634 -2.912
GeCl4 Germanium Tetrachloride 9.604 12.490 -2.887
CS2 Carbon disulfide 5.959 8.749 -2.790
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.530 11.301 -2.770
C16H10 Pyrene 26.958 29.720 -2.762
BCl3 Borane, trichloro- 6.092 8.700 -2.608
CH2ClCHCl2 1,1,2-trichloroethane 7.691 10.260 -2.570
CCl4 Carbon tetrachloride 7.455 10.002 -2.547
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.481
CCl3CHO trichloroacetaldehyde 8.067 10.500 -2.434
Br2 Bromine diatomic 4.053 6.431 -2.378
CH3CCl3 Ethane, 1,1,1-trichloro- 7.816 10.120 -2.303
CFCl3 Trichloromonofluoromethane 5.958 8.249 -2.292
CH2Cl2 Methylene chloride 4.428 6.659 -2.231
CHCl3 Chloroform 5.914 8.129 -2.215
CH2CHCHCH2 1,3-Butadiene 6.672 8.881 -2.209
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.216 8.401 -2.185
C14H10 Anthracene 24.523 26.700 -2.177
CHClCCl2 Trichloroethylene 7.623 9.751 -2.128
CHFCl2 fluorodichloromethane 4.525 6.611 -2.086
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.974 8.030 -2.056
CCl2O Phosgene 4.754 6.790 -2.036
C5H12O 1-Pentanol 9.559 11.581 -2.021
Cl2 Chlorine diatomic 2.597 4.610 -2.013
Cl2 Chlorine diatomic 2.597 4.610 -2.013
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.224 8.150 -1.926
BrCN Cyanogen bromide 3.931 5.824 -1.893
CF2Cl2 difluorodichloromethane 4.501 6.370 -1.870
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.153 8.000 -1.847
CH3Br methyl bromide 3.766 5.610 -1.844
H2Se Hydrogen selenide 2.936 4.770 -1.835
CH3CHCl2 Ethane, 1,1-dichloro- 6.336 8.161 -1.824
CF3Br Bromotrifluoromethane 3.863 5.650 -1.787
CH2CCl2 Ethene, 1,1-dichloro- 6.076 7.830 -1.755
CH2CHCHCH2 1,3-Butadiene 7.157 8.881 -1.723
C2H4S Thiirane 5.206 6.910 -1.704
HBr hydrogen bromide 1.924 3.616 -1.691
C10H8 naphthalene 15.730 17.400 -1.670
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.337 8.000 -1.664
(CH3)3CC(CH3)3 tetramethylbutane 13.947 15.610 -1.662
C5H11Cl Pentane, 1-chloro- 10.347 12.000 -1.653
CH3CH2Cl Ethyl chloride 4.958 6.590 -1.632
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.890 6.499 -1.609
C6H5CHO benzaldehyde 11.191 12.800 -1.609
C6H5OCH3 Anisole 11.517 13.100 -1.583
CH3SCH3 Dimethyl sulfide 5.970 7.550 -1.580
C6H4Cl2 1,3-dichlorobenzene 12.172 13.729 -1.558
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.953 6.499 -1.547
OCS Carbonyl sulfide 3.549 5.090 -1.542
CF3Cl Methane, chlorotrifluoro- 3.127 4.650 -1.523
PF3 Phosphorus trifluoride 2.941 4.414 -1.474
CH3CH2SH ethanethiol 5.908 7.380 -1.471
C6H5F Fluorobenzene 8.731 10.200 -1.469
C5H5N Pyridine 8.026 9.493 -1.468
C6H5Cl chlorobenzene 10.400 11.861 -1.461
C6H5OH phenol 9.460 10.909 -1.449
C6H4O2 parabenzoquinone 9.781 11.229 -1.449
CH2ClCH2OH 2-Chloroethanol 5.437 6.880 -1.444
C2H6O2S Dimethyl sulfone 6.970 8.401 -1.431
CH3CH2SH ethanethiol 5.976 7.380 -1.403
C6H5CHCH2 Styrene 13.011 14.409 -1.399
C4H5N Pyrrole 6.551 7.940 -1.389
H2S Hydrogen sulfide 2.275 3.631 -1.356
H2S Hydrogen sulfide 2.275 3.631 -1.356
O3 Ozone 1.738 3.079 -1.341
CH2FCl fluorochloromethane 3.173 4.509 -1.336
C4H4O Furan 5.901 7.230 -1.329
CH3Cl Methyl chloride 3.093 4.416 -1.323
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.566 9.879 -1.313
SeF6 Selenium hexafluoride 4.013 5.320 -1.307
C6H5NH2 aniline 10.291 11.581 -1.290
C4H4S Thiophene 7.739 9.010 -1.271
CHF2Cl difluorochloromethane 3.192 4.440 -1.247
C2H8N2 Ethylenediamine 5.954 7.200 -1.246
C5H12 Propane, 2,2-dimethyl- 9.005 10.240 -1.235
C6H6 Benzene 8.726 9.959 -1.234
C6H5NO2 Nitrobenzene 11.042 12.259 -1.217
HCl Hydrogen chloride 1.303 2.515 -1.212
HCl Hydrogen chloride 1.303 2.515 -1.212
CH2CO Ketene 3.217 4.400 -1.183
C6H15N triethylamine 12.217 13.380 -1.163
SF6 Sulfur Hexafluoride 3.356 4.490 -1.134
CH3SOCH3 Dimethyl sulfoxide 6.841 7.969 -1.128
C9H20 Nonane 16.249 17.370 -1.121
CH3CCH propyne 4.430 5.550 -1.120
SO2 Sulfur dioxide 2.763 3.882 -1.119
C4H4O2 2-Oxetanone, 4-methylene- 6.890 8.000 -1.110
C6H5CH3 toluene 10.763 11.861 -1.098
C4H6O2 2,3-Butanedione 7.121 8.201 -1.080
C4H6O2 2,3-Butanedione 7.121 8.201 -1.080
N2H4 Hydrazine 2.381 3.460 -1.079
NH2CH2CH2CH3 1-Propanamine 6.623 7.700 -1.077
CH3CH2COOH Propanoic Acid 5.886 6.960 -1.074
C2H2 Acetylene 2.420 3.487 -1.066
NO2 Nitrogen dioxide 1.844 2.910 -1.066
NO2 Nitrogen dioxide 1.844 2.910 -1.066
C6H12 hex-1-ene 10.589 11.650 -1.062
CH3CH(NH2)CH3 2-Propanamine 6.708 7.769 -1.061
C6H10O cyclohexanone 10.000 11.061 -1.061
C5H8O Cyclopentanone 8.192 9.250 -1.057
C4H6O2 2,3-Butanedione 7.146 8.201 -1.055
C2N2 Cyanogen 3.964 5.015 -1.051
C2N2 Cyanogen 3.964 5.015 -1.051
C5H10O 3-Pentanone 8.897 9.930 -1.033
CH3NO2 Methane, nitro- 3.782 4.800 -1.018
C6H10 1-Hexyne 9.883 10.900 -1.018
CH2CHCHO Acrolein 5.363 6.379 -1.017
NF3 Nitrogen trifluoride 1.795 2.810 -1.015
CH3COCH2CH3 2-Butanone 7.189 8.190 -1.001
C5H10 2-Pentene, (E)- 8.853 9.839 -0.986
CH2CHCH2CH2CH3 1-pentene 8.669 9.650 -0.980
C5H10O 2-Pentanone 8.968 9.930 -0.962
CH3COOH Acetic acid 4.193 5.149 -0.956
C3H8O3 1,2,3-Propanetriol 6.906 7.860 -0.954
C2H6O2 1,2-Ethanediol 4.756 5.710 -0.954
C5H10 Cyclopentane 8.218 9.170 -0.952
C4H10O Methyl propyl ether 7.914 8.860 -0.946
CH3CH2NH2 Ethylamine 4.927 5.870 -0.943
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.109 8.049 -0.941
N2O Nitrous oxide 2.058 2.998 -0.940
N2O Nitrous oxide 2.058 2.998 -0.940
CHOCHCHCH3 2-Butenal 7.563 8.500 -0.937
CF4 Carbon tetrafluoride 1.889 2.824 -0.936
C2H4 Ethylene 3.255 4.188 -0.933
C2H4 Ethylene 3.255 4.188 -0.933
C3H7NO dimethylformamide 6.893 7.809 -0.917
C3H7NO dimethylformamide 6.893 7.809 -0.917
C5H12O Propane, 1-ethoxy- 9.765 10.680 -0.915
C3H5Cl 1-Propene, 3-chloro- 6.495 7.400 -0.905
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.975 7.880 -0.905
C4H2 Diacetylene 5.914 6.811 -0.896
C4H2 Diacetylene 5.914 6.811 -0.896
CHOCH2CH2CH3 Butanal 7.286 8.180 -0.894
C3H7ONO Propyl nitrite 7.615 8.500 -0.885
C3H6 Cyclopropane 4.760 5.640 -0.880
CH2CHCH2CH2CH3 1-pentene 8.773 9.650 -0.877
CH3CF3 Ethane, 1,1,1-trifluoro- 3.522 4.400 -0.877
GeF4 Germanium tetrafluoride 3.182 4.050 -0.868
CH3CONH2 Acetamide 4.802 5.670 -0.867
CH2CHCH2CH3 1-Butene 6.964 7.830 -0.866
CHONH2 formamide 3.215 4.080 -0.865
CHONH2 formamide 3.215 4.080 -0.864
CHONH2 formamide 3.215 4.080 -0.864
CH3CCCH3 2-Butyne 6.620 7.480 -0.861
C4H8O2 Ethyl acetate 7.766 8.620 -0.854
CH3COOCH3 methyl acetate 5.957 6.811 -0.854
CHF3 Methane, trifluoro- 1.952 2.801 -0.849
HCOOC2H5 Ethyl formate 6.035 6.880 -0.845
CH2CHCH3 Propene 5.155 5.990 -0.835
C5H12 Pentane 9.045 9.879 -0.834
CH3OCHO methyl formate 4.222 5.050 -0.829
CH3CH2CHO Propanal 5.525 6.350 -0.825
C2H4O Ethylene oxide 3.612 4.431 -0.818
C3H7ONO Propyl nitrite 7.685 8.500 -0.814
C4H8O Furan, tetrahydro- 7.067 7.880 -0.814
C2H5SC2H5 Diethyl sulfide 9.741 10.549 -0.809
C6H5CN phenyl cyanide 11.175 11.981 -0.806
C8H18 Octane 14.434 15.239 -0.806
CH3CH2OH Ethanol 4.310 5.112 -0.802
C6H14 Hexane 10.831 11.630 -0.799
CH3CH2CH2CH3 Butane 7.223 8.020 -0.797
C4H10O 2-Butanol, (.+/-.)- 7.778 8.570 -0.792
C3H7OC3H7 di-n-propyl ether 11.431 12.219 -0.788
C4H10O 1-Butanol 7.787 8.570 -0.783
CH3OCH3 Dimethyl ether 4.385 5.160 -0.775
CH2F2 Methane, difluoro- 1.989 2.761 -0.772
CH2CCH2 allene 4.920 5.690 -0.770
C4H5N (E)-2-Butenenitrile 7.434 8.201 -0.767
CH3COCH3 Acetone 5.504 6.270 -0.766
C3H6O3 1,3,5-Trioxane 6.258 7.020 -0.761
C5H9N Propanenitrile, 2,2-dimethyl- 8.832 9.591 -0.758
HCOOH Formic acid 2.564 3.319 -0.756
NH3 Ammonia 1.351 2.103 -0.752
NH3 Ammonia 1.351 2.103 -0.752
C7H16 heptane 12.627 13.371 -0.743
CH3CH2CH2CH3 Butane 7.279 8.020 -0.741
HCN Hydrogen cyanide 1.858 2.593 -0.735
HCN Hydrogen cyanide 1.858 2.593 -0.735
CH3CH(CH3)CH3 Isobutane 7.284 8.009 -0.725
CH3CH(CH3)CH3 Isobutane 7.284 8.009 -0.725
C4H10O Ethoxy ethane 8.006 8.730 -0.723
CH3CHCHCH3 2-Butene, (E)- 7.167 7.880 -0.714
H2O Water 0.810 1.501 -0.691
H2O Water 0.810 1.501 -0.691
C3H7OC3H7 di-n-propyl ether 11.533 12.219 -0.687
PF5 Phosphorus pentafluoride 2.969 3.650 -0.681
CH3OH Methyl alcohol 2.531 3.210 -0.678
CH3OH Methyl alcohol 2.532 3.210 -0.678
H2CO Formaldehyde 2.092 2.770 -0.678
O2 Oxygen diatomic 0.893 1.562 -0.669
O2 Oxygen diatomic 0.893 1.562 -0.669
CO2 Carbon dioxide 1.841 2.507 -0.666
CO2 Carbon dioxide 1.841 2.507 -0.666
C4H8O2 1,4-Dioxane 7.767 8.430 -0.664
CH3NH2 methyl amine 3.092 3.754 -0.661
CH3NH2 methyl amine 3.092 3.754 -0.661
PH3 Phosphine 3.577 4.237 -0.659
PH3 Phosphine 3.577 4.237 -0.659
BF3 Borane, trifluoro- 1.761 2.420 -0.659
NO Nitric oxide 1.053 1.698 -0.645
NO Nitric oxide 1.053 1.698 -0.645
C3H7OH 1-Propanol 6.028 6.670 -0.642
Si2H6 disilane 8.776 9.410 -0.633
CH3CN Acetonitrile 3.647 4.280 -0.632
SiF4 Silicon tetrafluoride 2.690 3.319 -0.629
CH3CHOHCH3 Isopropyl alcohol 6.077 6.670 -0.593
F2 Fluorine diatomic 0.585 1.160 -0.576
F2 Fluorine diatomic 0.585 1.160 -0.576
FCN Cyanogen fluoride 1.987 2.550 -0.563
C2H6 Ethane 3.682 4.226 -0.544
SiH4 Silane 4.251 4.777 -0.527
SiH4 Silane 4.251 4.777 -0.527
CH3F Methyl fluoride 2.020 2.540 -0.520
CH3F Methyl fluoride 2.020 2.540 -0.520
CO Carbon monoxide 1.461 1.953 -0.492
CO Carbon monoxide 1.461 1.953 -0.492
C3H2N2 Malononitrile 5.298 5.790 -0.491
N2 Nitrogen diatomic 1.232 1.710 -0.478
N2 Nitrogen diatomic 1.232 1.710 -0.478
N2 Nitrogen diatomic 1.232 1.710 -0.478
CH3NHCH3 Dimethylamine 4.975 5.447 -0.472
C2H6 Ethane 3.763 4.226 -0.463
HF Hydrogen fluoride 0.379 0.800 -0.421
HF Hydrogen fluoride 0.379 0.800 -0.421
CH4 Methane 2.038 2.448 -0.410
CH4 Methane 2.038 2.448 -0.410
C3H8 Propane 5.524 5.921 -0.397
CH3CHO Acetaldehyde 3.885 4.278 -0.394
HD Deuterium hydride 0.478 0.791 -0.313
H2 Hydrogen diatomic 0.478 0.787 -0.309
H2 Hydrogen diatomic 0.478 0.787 -0.309
D2 Deuterium diatomic 0.478 0.783 -0.305
C12H10 biphenyl 19.383 19.640 -0.258
N(CH3)3 Trimethylamine 6.842 7.076 -0.234
C5H8 Spiropentane 7.864 8.049 -0.185
H2+ Hydrogen cation 0.367 0.469 -0.103
H2+ Hydrogen cation 0.367 0.469 -0.103
C5H12 Butane, 2-methyl- 8.998 8.770 0.228
Be Beryllium atom 6.286 5.600 0.686
Be Beryllium atom 6.286 5.600 0.686
C10H8 Azulene 17.042 15.520 1.522
MgO magnesium oxide 6.363 1.750 4.613