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/6-31G(2df,p)

species name calculated experimental difference
C4H8O2 Butanoic acid 7.634    
NaLi lithium sodium 30.561 39.999 -9.439
C16H10 Pyrene 26.483 29.720 -3.237
CH2ClCH2CH3 Propane, 1-chloro- 6.829 10.000 -3.171
CH2ClCH2CH3 Propane, 1-chloro- 6.895 10.000 -3.105
CH2CHCHCH2 1,3-Butadiene 6.530 8.881 -2.351
(CH3)3CC(CH3)3 tetramethylbutane 13.325 15.610 -2.285
CSe2 Carbon diselenide 9.226 11.269 -2.043
PCl3 Phosphorus trichloride 8.726 10.634 -1.908
PBr3 Phosphorus tribromide 12.553 14.380 -1.827
AsCl3 Arsenous trichloride 9.553 11.370 -1.817
C9H20 Nonane 15.588 17.370 -1.782
BCl3 Borane, trichloro- 6.927 8.700 -1.773
C10H22 Decane 17.339 19.100 -1.761
HCCCl Chloroacetylene 4.317 6.070 -1.753
C6H15N triethylamine 11.663 13.380 -1.716
C5H12 Propane, 2,2-dimethyl- 8.553 10.240 -1.687
BeH2 beryllium dihydride 2.700 4.340 -1.640
C5H11Cl Pentane, 1-chloro- 10.361 12.000 -1.639
BeH2 beryllium dihydride 2.702 4.340 -1.638
C2H3Br vinyl bromide 6.091 7.590 -1.499
GeCl4 Germanium Tetrachloride 10.995 12.490 -1.495
C6H5F Fluorobenzene 8.735 10.200 -1.465
SiCl4 Silane, tetrachloro- 9.805 11.269 -1.465
C4H5N Pyrrole 6.476 7.940 -1.464
C2H4S Thiirane 5.470 6.910 -1.440
C6H12 hex-1-ene 10.219 11.650 -1.431
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.039 8.401 -1.362
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.527 9.879 -1.352
CH3CH2SH ethanethiol 6.069 7.380 -1.310
CHCCH2CH3 1-Butyne 6.107 7.410 -1.303
C6H10 1-Hexyne 9.600 10.900 -1.301
CH3CH2CH2CN Butanenitrile 7.107 8.400 -1.293
NH2CH2CH2CH3 1-Propanamine 6.419 7.700 -1.281
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.722 8.000 -1.279
C5H10 2-Pentene, (E)- 8.564 9.839 -1.275
CH3CH2SH ethanethiol 6.108 7.380 -1.272
C5H12O Propane, 1-ethoxy- 9.443 10.680 -1.237
Cl2 Chlorine diatomic 3.386 4.610 -1.224
Cl2 Chlorine diatomic 3.386 4.610 -1.224
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.280 6.499 -1.220
C5H8O Cyclopentanone 8.031 9.250 -1.218
C3H4N2 1H-Imidazole 5.898 7.090 -1.192
C3H7OC3H7 di-n-propyl ether 11.042 12.219 -1.177
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.325 6.499 -1.174
C24H12 Coronene 41.332 42.499 -1.168
Si2H6 disilane 8.292 9.410 -1.118
CH2ClCH2OH 2-Chloroethanol 5.765 6.880 -1.115
C3H7OC3H7 di-n-propyl ether 11.139 12.219 -1.080
CH2CO Ketene 3.331 4.400 -1.069
BrCN Cyanogen bromide 4.766 5.824 -1.057
C4H6O2 2,3-Butanedione 7.161 8.201 -1.039
C4H6O2 2,3-Butanedione 7.161 8.201 -1.039
CH3CH2COOH Propanoic Acid 5.922 6.960 -1.039
PF3 Phosphorus trifluoride 3.380 4.414 -1.035
C6H4Cl2 1,3-dichlorobenzene 12.699 13.729 -1.031
C4H10O 2-Butanol, (.+/-.)- 7.546 8.570 -1.023
C4H6O2 2,3-Butanedione 7.181 8.201 -1.019
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.033 8.049 -1.016
C4H4O2 2-Oxetanone, 4-methylene- 6.990 8.000 -1.011
CHOCHCHCH3 2-Butenal 7.494 8.500 -1.006
OCS Carbonyl sulfide 4.089 5.090 -1.001
H2S Hydrogen sulfide 2.635 3.631 -0.996
H2S Hydrogen sulfide 2.635 3.631 -0.996
O3 Ozone 2.094 3.079 -0.985
O3 Ozone 2.094 3.079 -0.985
C4H10O 1-Butanol 7.587 8.570 -0.982
H2Se Hydrogen selenide 3.807 4.770 -0.964
H2Se Hydrogen selenide 3.807 4.770 -0.964
C4H2 Diacetylene 5.858 6.811 -0.953
C4H2 Diacetylene 5.858 6.811 -0.953
CH3CCCH3 2-Butyne 6.548 7.480 -0.932
CH3CHCHCH3 2-Butene, (E)- 6.951 7.880 -0.929
C5H9N Propanenitrile, 2,2-dimethyl- 8.661 9.591 -0.929
C4H8O2 Ethyl acetate 7.736 8.620 -0.884
C3H7ONO Propyl nitrite 7.639 8.500 -0.861
CH2FCl fluorochloromethane 3.674 4.509 -0.835
C2N2 Cyanogen 4.192 5.015 -0.823
C2N2 Cyanogen 4.192 5.015 -0.823
SiH4 Silane 3.969 4.777 -0.809
SiH4 Silane 3.969 4.777 -0.809
SeF6 Selenium hexafluoride 4.519 5.320 -0.801
CH2CCH2 allene 4.891 5.690 -0.799
HCl Hydrogen chloride 1.733 2.515 -0.781
HCl Hydrogen chloride 1.733 2.515 -0.781
C3H7ONO Propyl nitrite 7.719 8.500 -0.781
SO2 Sulfur dioxide 3.110 3.882 -0.773
CHONH2 formamide 3.316 4.080 -0.763
CHONH2 formamide 3.317 4.080 -0.763
C4H5N (E)-2-Butenenitrile 7.441 8.201 -0.760
NO2 Nitrogen dioxide 2.167 2.910 -0.743
NO2 Nitrogen dioxide 2.167 2.910 -0.743
Br2 Bromine diatomic 5.708 6.431 -0.723
PH3 Phosphine 3.529 4.237 -0.708
PH3 Phosphine 3.529 4.237 -0.708
NH3 Ammonia 1.427 2.103 -0.675
NH3 Ammonia 1.427 2.103 -0.675
HBr hydrogen bromide 2.963 3.616 -0.652
C2H6 Ethane 3.581 4.226 -0.645
N2O Nitrous oxide 2.353 2.998 -0.644
N2O Nitrous oxide 2.353 2.998 -0.644
HCN Hydrogen cyanide 1.952 2.593 -0.641
C3H8 Propane 5.298 5.921 -0.624
CH3OH Methyl alcohol 2.596 3.210 -0.613
C2H6 Ethane 3.641 4.226 -0.585
H2O Water 0.952 1.501 -0.549
H2O Water 0.952 1.501 -0.549
SF6 Sulfur Hexafluoride 3.943 4.490 -0.547
NF3 Nitrogen trifluoride 2.267 2.810 -0.543
CH3CF3 Ethane, 1,1,1-trifluoro- 3.862 4.400 -0.538
NO Nitric oxide 1.282 1.698 -0.416
NO Nitric oxide 1.282 1.698 -0.416
HD Deuterium hydride 0.396 0.791 -0.395
O2 Oxygen diatomic 1.168 1.562 -0.394
O2 Oxygen diatomic 1.168 1.562 -0.394
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
D2 Deuterium diatomic 0.396 0.783 -0.387
CH3F Methyl fluoride 2.153 2.540 -0.387
CH3F Methyl fluoride 2.154 2.540 -0.386
CO Carbon monoxide 1.568 1.953 -0.386
CO Carbon monoxide 1.568 1.953 -0.386
BF3 Borane, trifluoro- 2.045 2.420 -0.375
FCN Cyanogen fluoride 2.214 2.550 -0.336
GeF4 Germanium tetrafluoride 3.733 4.050 -0.317
SiF4 Silicon tetrafluoride 3.017 3.319 -0.303
N2 Nitrogen diatomic 1.411 1.710 -0.300
N2 Nitrogen diatomic 1.411 1.710 -0.300
N2 Nitrogen diatomic 1.411 1.710 -0.300
Be Beryllium atom 5.361 5.600 -0.239
Be Beryllium atom 5.361 5.600 -0.239
HF Hydrogen fluoride 0.574 0.800 -0.227
HF Hydrogen fluoride 0.574 0.800 -0.227
PF5 Phosphorus pentafluoride 3.425 3.650 -0.225
F2 Fluorine diatomic 0.939 1.160 -0.221
F2 Fluorine diatomic 0.939 1.160 -0.221
H2+ Hydrogen cation 0.341 0.469 -0.129
H2+ Hydrogen cation 0.341 0.469 -0.129
B3N3H6 borazine 8.154 8.000 0.153
C10H8 Azulene 16.721 15.520 1.201
MgO magnesium oxide 7.100 1.750 5.350
CaO Calcium monoxide 10.145 2.841 7.304