National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for LSDA/cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 7.659    
NaLi lithium sodium 31.366 39.999 -8.633
PBr3 Phosphorus tribromide 10.638 14.380 -3.742
CSe2 Carbon diselenide 7.816 11.269 -3.454
CH2ClCH2CH3 Propane, 1-chloro- 6.700 10.000 -3.300
CH2ClCH2CH3 Propane, 1-chloro- 6.747 10.000 -3.253
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
C16H10 Pyrene 26.958 29.720 -2.762
BCl3 Borane, trichloro- 6.092 8.700 -2.608
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.481
Br2 Bromine diatomic 4.053 6.431 -2.378
CH2CHCHCH2 1,3-Butadiene 6.672 8.881 -2.209
C2H3Br vinyl bromide 5.387 7.590 -2.203
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.216 8.401 -2.185
HCCCl Chloroacetylene 3.962 6.070 -2.108
Cl2 Chlorine diatomic 2.597 4.610 -2.013
Cl2 Chlorine diatomic 2.597 4.610 -2.013
BrCN Cyanogen bromide 3.931 5.824 -1.893
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.153 8.000 -1.847
H2Se Hydrogen selenide 2.936 4.770 -1.835
H2Se Hydrogen selenide 2.936 4.770 -1.835
C2H4S Thiirane 5.206 6.910 -1.704
HBr hydrogen bromide 1.924 3.616 -1.691
(CH3)3CC(CH3)3 tetramethylbutane 13.947 15.610 -1.662
C5H11Cl Pentane, 1-chloro- 10.347 12.000 -1.653
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.890 6.499 -1.609
BeH2 beryllium dihydride 2.761 4.340 -1.579
BeH2 beryllium dihydride 2.761 4.340 -1.579
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
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
CH2ClCH2OH 2-Chloroethanol 5.437 6.880 -1.444
CH3CH2SH ethanethiol 5.976 7.380 -1.403
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
O3 Ozone 1.738 3.079 -1.341
CH2FCl fluorochloromethane 3.173 4.509 -1.336
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.566 9.879 -1.313
SeF6 Selenium hexafluoride 4.013 5.320 -1.307
C5H12 Propane, 2,2-dimethyl- 9.005 10.240 -1.235
CH3CH2CH2CN Butanenitrile 7.169 8.400 -1.231
HCl Hydrogen chloride 1.303 2.515 -1.212
HCl Hydrogen chloride 1.303 2.515 -1.212
C3H4N2 1H-Imidazole 5.887 7.090 -1.203
CH2CO Ketene 3.217 4.400 -1.183
CHCCH2CH3 1-Butyne 6.235 7.410 -1.175
C6H15N triethylamine 12.217 13.380 -1.163
SF6 Sulfur Hexafluoride 3.356 4.490 -1.134
C9H20 Nonane 16.249 17.370 -1.121
SO2 Sulfur dioxide 2.763 3.882 -1.119
C4H4O2 2-Oxetanone, 4-methylene- 6.890 8.000 -1.110
C4H6O2 2,3-Butanedione 7.121 8.201 -1.080
C4H6O2 2,3-Butanedione 7.121 8.201 -1.080
NH2CH2CH2CH3 1-Propanamine 6.622 7.700 -1.078
CH3CH2COOH Propanoic Acid 5.886 6.960 -1.074
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
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
C10H22 Decane 18.071 19.100 -1.029
C6H10 1-Hexyne 9.883 10.900 -1.018
NF3 Nitrogen trifluoride 1.795 2.810 -1.015
C5H10 2-Pentene, (E)- 8.853 9.839 -0.986
C5H10 Cyclopentane 8.218 9.170 -0.952
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
C5H12O Propane, 1-ethoxy- 9.765 10.680 -0.915
C4H2 Diacetylene 5.914 6.811 -0.896
C4H2 Diacetylene 5.914 6.811 -0.896
C3H7ONO Propyl nitrite 7.615 8.500 -0.885
CH3CF3 Ethane, 1,1,1-trifluoro- 3.522 4.400 -0.877
GeF4 Germanium tetrafluoride 3.182 4.050 -0.868
CHONH2 formamide 3.215 4.080 -0.865
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
C3H7ONO Propyl nitrite 7.685 8.500 -0.814
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
CH2CCH2 allene 4.920 5.690 -0.770
C4H5N (E)-2-Butenenitrile 7.434 8.201 -0.767
C5H9N Propanenitrile, 2,2-dimethyl- 8.832 9.591 -0.758
NH3 Ammonia 1.351 2.103 -0.752
NH3 Ammonia 1.351 2.103 -0.752
HCN Hydrogen cyanide 1.858 2.593 -0.735
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
O2 Oxygen diatomic 0.893 1.562 -0.669
O2 Oxygen diatomic 0.893 1.562 -0.669
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
Si2H6 disilane 8.776 9.410 -0.633
SiF4 Silicon tetrafluoride 2.690 3.319 -0.629
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
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
C2H6 Ethane 3.763 4.226 -0.463
C24H12 Coronene 42.037 42.499 -0.462
HF Hydrogen fluoride 0.379 0.800 -0.421
HF Hydrogen fluoride 0.379 0.800 -0.421
C3H8 Propane 5.524 5.921 -0.397
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
H2+ Hydrogen cation 0.367 0.469 -0.103
H2+ Hydrogen cation 0.367 0.469 -0.103
B3N3H6 borazine 8.391 8.000 0.390
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