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/6-311G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.778    
NaLi lithium sodium 31.098 39.999 -8.901
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
CH2ClCH2CH3 Propane, 1-chloro- 6.877 10.000 -3.123
CH2ClCH2CH3 Propane, 1-chloro- 6.920 10.000 -3.080
C16H10 Pyrene 27.006 29.720 -2.714
CSe2 Carbon diselenide 8.657 11.269 -2.613
PCl3 Phosphorus trichloride 8.156 10.634 -2.478
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
Br2 Bromine diatomic 4.165 6.431 -2.266
CH2CHCHCH2 1,3-Butadiene 6.723 8.881 -2.158
C2H3Br vinyl bromide 5.532 7.590 -2.058
BCl3 Borane, trichloro- 6.648 8.700 -2.052
HCCCl Chloroacetylene 4.038 6.070 -2.032
Cl2 Chlorine diatomic 2.587 4.610 -2.023
Cl2 Chlorine diatomic 2.587 4.610 -2.023
SiCl4 Silane, tetrachloro- 9.279 11.269 -1.990
GeCl4 Germanium Tetrachloride 10.518 12.490 -1.972
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.507 8.401 -1.894
BrCN Cyanogen bromide 4.087 5.824 -1.737
HBr hydrogen bromide 1.965 3.616 -1.651
C10H8 naphthalene 15.789 17.400 -1.611
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.392 8.000 -1.608
BeH2 beryllium dihydride 2.789 4.340 -1.552
BeH2 beryllium dihydride 2.791 4.340 -1.550
C2H4S Thiirane 5.366 6.910 -1.543
H2Se Hydrogen selenide 3.250 4.770 -1.520
H2Se Hydrogen selenide 3.250 4.770 -1.520
(CH3)3CC(CH3)3 tetramethylbutane 14.101 15.610 -1.509
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.024 6.499 -1.476
C5H11Cl Pentane, 1-chloro- 10.548 12.000 -1.452
OCS Carbonyl sulfide 3.666 5.090 -1.424
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.077 6.499 -1.423
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
C6H5F Fluorobenzene 8.802 10.200 -1.398
H2S Hydrogen sulfide 2.319 3.631 -1.312
H2S Hydrogen sulfide 2.319 3.631 -1.311
CH2ClCH2OH 2-Chloroethanol 5.569 6.880 -1.311
CH2FCl fluorochloromethane 3.237 4.509 -1.272
C6H4Cl2 1,3-dichlorobenzene 12.473 13.729 -1.256
O3 Ozone 1.841 3.079 -1.238
O3 Ozone 1.842 3.079 -1.238
HCl Hydrogen chloride 1.306 2.515 -1.209
CH3CH2SH ethanethiol 6.237 7.380 -1.143
CH3CH2CH2CN Butanenitrile 7.259 8.400 -1.141
CHCCH2CH3 1-Butyne 6.281 7.410 -1.129
CH2CO Ketene 3.301 4.400 -1.099
C5H12 Propane, 2,2-dimethyl- 9.147 10.240 -1.092
C3H4N2 1H-Imidazole 6.006 7.090 -1.084
SF6 Sulfur Hexafluoride 3.427 4.490 -1.063
C9H20 Nonane 16.332 17.370 -1.038
N2H4 Hydrazine 2.434 3.460 -1.026
C6H15N triethylamine 12.365 13.380 -1.015
C4H4O2 2-Oxetanone, 4-methylene- 7.001 8.000 -0.999
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.888 9.879 -0.991
C6H12 hex-1-ene 10.661 11.650 -0.990
SO2 Sulfur dioxide 2.902 3.882 -0.980
CH3CH2COOH Propanoic Acid 5.983 6.960 -0.977
NH2CH2CH2CH3 1-Propanamine 6.731 7.700 -0.968
NO2 Nitrogen dioxide 1.943 2.910 -0.967
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C6H10 1-Hexyne 9.936 10.900 -0.964
C5H8O Cyclopentanone 8.299 9.250 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C4H6O2 2,3-Butanedione 7.255 8.201 -0.946
C10H22 Decane 18.155 19.100 -0.945
C5H10 2-Pentene, (E)- 8.907 9.839 -0.933
NF3 Nitrogen trifluoride 1.884 2.810 -0.926
C2N2 Cyanogen 4.090 5.015 -0.925
C2N2 Cyanogen 4.090 5.015 -0.925
C4H2 Diacetylene 5.896 6.811 -0.915
C4H2 Diacetylene 5.896 6.811 -0.914
CH3CCCH3 2-Butyne 6.599 7.480 -0.881
CHOCHCHCH3 2-Butenal 7.640 8.500 -0.860
N2O Nitrous oxide 2.152 2.998 -0.846
N2O Nitrous oxide 2.152 2.998 -0.846
C5H12O Propane, 1-ethoxy- 9.838 10.680 -0.841
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.216 8.049 -0.834
SiF4 Silicon tetrafluoride 2.502 3.319 -0.817
CHONH2 formamide 3.287 4.080 -0.793
CHONH2 formamide 3.287 4.080 -0.793
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.790
Si2H6 disilane 8.627 9.410 -0.783
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
C4H8O2 Ethyl acetate 7.859 8.620 -0.761
C3H7ONO Propyl nitrite 7.746 8.500 -0.754
PF5 Phosphorus pentafluoride 2.904 3.650 -0.746
NH3 Ammonia 1.363 2.103 -0.740
NH3 Ammonia 1.363 2.103 -0.740
SiH4 Silane 4.050 4.777 -0.727
C4H10O 1-Butanol 7.846 8.570 -0.724
SiH4 Silane 4.054 4.777 -0.723
CH2CCH2 allene 4.977 5.690 -0.713
C3H7OC3H7 di-n-propyl ether 11.518 12.219 -0.702
HCN Hydrogen cyanide 1.903 2.593 -0.690
C4H10O 2-Butanol, (.+/-.)- 7.879 8.570 -0.690
H2O Water 0.813 1.501 -0.688
H2O Water 0.814 1.501 -0.687
CH3OH Methyl alcohol 2.523 3.210 -0.686
C3H7ONO Propyl nitrite 7.818 8.500 -0.682
C4H5N (E)-2-Butenenitrile 7.529 8.201 -0.672
CH3CHCHCH3 2-Butene, (E)- 7.211 7.880 -0.669
CH3NH2 methyl amine 3.108 3.754 -0.645
PH3 Phosphine 3.595 4.237 -0.642
PH3 Phosphine 3.595 4.237 -0.641
BF3 Borane, trifluoro- 1.789 2.420 -0.631
C5H9N Propanenitrile, 2,2-dimethyl- 8.973 9.591 -0.618
O2 Oxygen diatomic 0.951 1.562 -0.611
O2 Oxygen diatomic 0.951 1.562 -0.611
C3H7OC3H7 di-n-propyl ether 11.614 12.219 -0.606
NO Nitric oxide 1.114 1.698 -0.584
F2 Fluorine diatomic 0.626 1.160 -0.535
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.534
C2H6 Ethane 3.712 4.226 -0.514
FCN Cyanogen fluoride 2.059 2.550 -0.491
C24H12 Coronene 42.049 42.499 -0.450
C2H6 Ethane 3.797 4.226 -0.430
HF Hydrogen fluoride 0.372 0.800 -0.428
HF Hydrogen fluoride 0.372 0.800 -0.428
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CO Carbon monoxide 1.543 1.953 -0.410
C3H8 Propane 5.584 5.921 -0.337
Ne Neon atom 0.083 0.381 -0.298
B3N3H6 borazine 8.490 8.000 0.490
Be Beryllium atom 6.267 5.600 0.667
Be Beryllium atom 6.267 5.600 0.667
C10H8 Azulene 17.120 15.520 1.600
CaO Calcium monoxide 6.288 2.841 3.448
MgO magnesium oxide 6.449 1.750 4.699