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-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.424    
NaLi lithium sodium 31.231 39.999 -8.769
CH2ClCH2CH3 Propane, 1-chloro- 7.528 10.000 -2.472
CH2ClCH2CH3 Propane, 1-chloro- 7.598 10.000 -2.402
CSe2 Carbon diselenide 9.251 11.269 -2.018
PBr3 Phosphorus tribromide 12.437 14.380 -1.943
PCl3 Phosphorus trichloride 8.948 10.634 -1.686
CH2CHCHCH2 1,3-Butadiene 7.272 8.881 -1.609
AsCl3 Arsenous trichloride 9.773 11.370 -1.597
BCl3 Borane, trichloro- 7.314 8.700 -1.385
BeH2 beryllium dihydride 2.956 4.340 -1.384
BeH2 beryllium dihydride 2.958 4.340 -1.383
C16H10 Pyrene 28.372 29.720 -1.348
C2H3Br vinyl bromide 6.270 7.590 -1.320
HCCCl Chloroacetylene 4.768 6.070 -1.302
GeCl4 Germanium Tetrachloride 11.225 12.490 -1.265
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Cl2 Chlorine diatomic 3.360 4.610 -1.250
Br2 Bromine diatomic 5.184 6.431 -1.247
BrCN Cyanogen bromide 4.713 5.824 -1.110
H2Se Hydrogen selenide 3.678 4.770 -1.093
H2Se Hydrogen selenide 3.678 4.770 -1.093
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.310 8.401 -1.091
PF3 Phosphorus trifluoride 3.377 4.414 -1.038
C2H4S Thiirane 5.889 6.910 -1.020
HBr hydrogen bromide 2.601 3.616 -1.015
O3 Ozone 2.078 3.079 -1.001
O3 Ozone 2.078 3.079 -1.001
SiCl4 Silane, tetrachloro- 10.278 11.269 -0.991
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.628 6.499 -0.871
OCS Carbonyl sulfide 4.225 5.090 -0.865
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.678 6.499 -0.821
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.188 8.000 -0.813
H2S Hydrogen sulfide 2.842 3.631 -0.789
H2S Hydrogen sulfide 2.842 3.631 -0.789
(CH3)3CC(CH3)3 tetramethylbutane 14.889 15.610 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
HCl Hydrogen chloride 1.795 2.515 -0.720
C6H5F Fluorobenzene 9.482 10.200 -0.718
CH2FCl fluorochloromethane 3.804 4.509 -0.705
NO2 Nitrogen dioxide 2.206 2.910 -0.704
NO2 Nitrogen dioxide 2.206 2.910 -0.704
CH2CO Ketene 3.695 4.400 -0.704
SeF6 Selenium hexafluoride 4.616 5.320 -0.704
C4H5N Pyrrole 7.259 7.940 -0.681
CH3CH2SH ethanethiol 6.700 7.380 -0.680
SO2 Sulfur dioxide 3.220 3.882 -0.663
CH2ClCH2OH 2-Chloroethanol 6.240 6.880 -0.640
NF3 Nitrogen trifluoride 2.191 2.810 -0.619
CH3CH2SH ethanethiol 6.778 7.380 -0.601
N2O Nitrous oxide 2.411 2.998 -0.587
N2O Nitrous oxide 2.411 2.998 -0.587
SF6 Sulfur Hexafluoride 3.905 4.490 -0.585
C5H11Cl Pentane, 1-chloro- 11.427 12.000 -0.573
CH3CH2CH2CN Butanenitrile 7.832 8.400 -0.568
C2N2 Cyanogen 4.494 5.015 -0.521
C2N2 Cyanogen 4.494 5.015 -0.521
C3H4N2 1H-Imidazole 6.580 7.090 -0.510
C5H12 Propane, 2,2-dimethyl- 9.733 10.240 -0.507
CHCCH2CH3 1-Butyne 6.905 7.410 -0.505
O2 Oxygen diatomic 1.113 1.562 -0.449
O2 Oxygen diatomic 1.113 1.562 -0.449
GeF4 Germanium tetrafluoride 3.621 4.050 -0.429
C5H8O Cyclopentanone 8.821 9.250 -0.429
C4H4O2 2-Oxetanone, 4-methylene- 7.573 8.000 -0.427
CH3CH2COOH Propanoic Acid 6.540 6.960 -0.420
NH3 Ammonia 1.683 2.103 -0.420
NH3 Ammonia 1.683 2.103 -0.420
H2O Water 1.084 1.501 -0.417
H2O Water 1.084 1.501 -0.417
NH2CH2CH2CH3 1-Propanamine 7.290 7.700 -0.410
HCN Hydrogen cyanide 2.184 2.593 -0.409
NO Nitric oxide 1.294 1.698 -0.404
NO Nitric oxide 1.294 1.698 -0.404
CHONH2 formamide 3.690 4.080 -0.389
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.491 9.879 -0.389
CHONH2 formamide 3.691 4.080 -0.389
F2 Fluorine diatomic 0.775 1.160 -0.385
F2 Fluorine diatomic 0.775 1.160 -0.385
C5H10 Cyclopentane 8.821 9.170 -0.349
C4H6O2 2,3-Butanedione 7.859 8.201 -0.341
CH3CF3 Ethane, 1,1,1-trifluoro- 4.078 4.400 -0.322
CH3OH Methyl alcohol 2.895 3.210 -0.315
SiF4 Silicon tetrafluoride 3.021 3.319 -0.299
BF3 Borane, trifluoro- 2.122 2.420 -0.298
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.757 8.049 -0.292
C5H10 2-Pentene, (E)- 9.553 9.839 -0.287
CHOCHCHCH3 2-Butenal 8.224 8.500 -0.276
N2 Nitrogen diatomic 1.458 1.710 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
N2 Nitrogen diatomic 1.458 1.710 -0.252
HF Hydrogen fluoride 0.552 0.800 -0.248
HF Hydrogen fluoride 0.552 0.800 -0.248
CH3CCCH3 2-Butyne 7.233 7.480 -0.247
PF5 Phosphorus pentafluoride 3.406 3.650 -0.244
CH2CCH2 allene 5.448 5.690 -0.242
C6H12 hex-1-ene 11.424 11.650 -0.226
CO Carbon monoxide 1.728 1.953 -0.225
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
CH3F Methyl fluoride 2.318 2.540 -0.222
FCN Cyanogen fluoride 2.353 2.550 -0.197
C6H15N triethylamine 13.212 13.380 -0.168
C3H7ONO Propyl nitrite 8.332 8.500 -0.167
C6H4Cl2 1,3-dichlorobenzene 13.565 13.729 -0.164
HD Deuterium hydride 0.638 0.791 -0.152
PH3 Phosphine 4.086 4.237 -0.151
PH3 Phosphine 4.086 4.237 -0.151
H2 Hydrogen diatomic 0.638 0.787 -0.149
H2 Hydrogen diatomic 0.638 0.787 -0.149
D2 Deuterium diatomic 0.638 0.783 -0.145
C6H10 1-Hexyne 10.775 10.900 -0.126
C4H2 Diacetylene 6.688 6.811 -0.122
C4H2 Diacetylene 6.688 6.811 -0.122
CH3CHCHCH3 2-Butene, (E)- 7.767 7.880 -0.114
C4H5N (E)-2-Butenenitrile 8.097 8.201 -0.104
C2H6 Ethane 4.125 4.226 -0.101
C4H10O 2-Butanol, (.+/-.)- 8.474 8.570 -0.096
C4H8O2 Ethyl acetate 8.529 8.620 -0.091
C4H10O 1-Butanol 8.484 8.570 -0.085
SiH4 Silane 4.704 4.777 -0.074
SiH4 Silane 4.704 4.777 -0.074
C5H12O Propane, 1-ethoxy- 10.608 10.680 -0.072
C3H7ONO Propyl nitrite 8.431 8.500 -0.069
C2H6 Ethane 4.179 4.226 -0.048
H2+ Hydrogen cation 0.437 0.469 -0.032
H2+ Hydrogen cation 0.437 0.469 -0.032
Si2H6 disilane 9.379 9.410 -0.031
C5H9N Propanenitrile, 2,2-dimethyl- 9.566 9.591 -0.025
C9H20 Nonane 17.421 17.370 0.051
C3H8 Propane 6.046 5.921 0.125
C3H7OC3H7 di-n-propyl ether 12.365 12.219 0.146
C10H22 Decane 19.356 19.100 0.257
C3H7OC3H7 di-n-propyl ether 12.483 12.219 0.264
Be Beryllium atom 6.440 5.600 0.840
Be Beryllium atom 6.440 5.600 0.840
B3N3H6 borazine 9.076 8.000 1.076
C24H12 Coronene 43.908 42.499 1.409
C10H8 Azulene 18.113 15.520 2.593
MgO magnesium oxide 6.845 1.750 5.095