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*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.288    
NaLi lithium sodium 30.901 39.999 -9.099
C16H10 Pyrene 25.683 29.720 -4.037
CH2ClCH2CH3 Propane, 1-chloro- 6.357 10.000 -3.643
CH2ClCH2CH3 Propane, 1-chloro- 6.410 10.000 -3.590
C14H10 Anthracene 23.324 26.700 -3.376
PBr3 Phosphorus tribromide 11.151 14.380 -3.229
CSe2 Carbon diselenide 8.186 11.269 -3.083
PCl3 Phosphorus trichloride 7.813 10.634 -2.821
(CH3)3CC(CH3)3 tetramethylbutane 12.889 15.610 -2.721
AsCl3 Arsenous trichloride 8.654 11.370 -2.716
CH2CHCHCH2 1,3-Butadiene 6.205 8.881 -2.676
GeCl4 Germanium Tetrachloride 9.819 12.490 -2.671
SiCl4 Silane, tetrachloro- 8.674 11.269 -2.595
BCl3 Borane, trichloro- 6.129 8.700 -2.571
C10H22 Decane 16.786 19.100 -2.314
HCCCl Chloroacetylene 3.786 6.070 -2.284
C9H20 Nonane 15.090 17.370 -2.280
C24H12 Coronene 40.253 42.499 -2.246
C5H11Cl Pentane, 1-chloro- 9.774 12.000 -2.226
C2H3Br vinyl bromide 5.401 7.590 -2.189
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.243 8.401 -2.158
C6H15N triethylamine 11.260 13.380 -2.120
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.006 8.000 -1.994
C6H4Cl2 1,3-dichlorobenzene 11.751 13.729 -1.978
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
C5H12 Propane, 2,2-dimethyl- 8.282 10.240 -1.957
C6H5F Fluorobenzene 8.285 10.200 -1.915
BeH2 beryllium dihydride 2.461 4.340 -1.880
BeH2 beryllium dihydride 2.461 4.340 -1.880
Br2 Bromine diatomic 4.615 6.431 -1.816
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.065 9.879 -1.814
C6H12 hex-1-ene 9.837 11.650 -1.813
C2H4S Thiirane 5.100 6.910 -1.810
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.783 6.499 -1.717
C6H10 1-Hexyne 9.189 10.900 -1.712
Si2H6 disilane 7.702 9.410 -1.708
CH3CH2SH ethanethiol 5.696 7.380 -1.683
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.831 6.499 -1.668
BrCN Cyanogen bromide 4.166 5.824 -1.657
H2Se Hydrogen selenide 3.113 4.770 -1.657
H2Se Hydrogen selenide 3.113 4.770 -1.657
CH2ClCH2OH 2-Chloroethanol 5.252 6.880 -1.629
CHCCH2CH3 1-Butyne 5.791 7.410 -1.619
C5H10 2-Pentene, (E)- 8.247 9.839 -1.592
C5H12O Propane, 1-ethoxy- 9.088 10.680 -1.591
CH3CH2CH2CN Butanenitrile 6.809 8.400 -1.591
C3H7OC3H7 di-n-propyl ether 10.645 12.219 -1.575
NH2CH2CH2CH3 1-Propanamine 6.170 7.700 -1.530
C5H8O Cyclopentanone 7.751 9.250 -1.498
C3H4N2 1H-Imidazole 5.593 7.090 -1.496
C3H7OC3H7 di-n-propyl ether 10.734 12.219 -1.485
H2S Hydrogen sulfide 2.205 3.631 -1.426
H2S Hydrogen sulfide 2.205 3.631 -1.426
OCS Carbonyl sulfide 3.687 5.090 -1.403
HBr hydrogen bromide 2.230 3.616 -1.386
C4H2 Diacetylene 5.427 6.811 -1.383
C4H2 Diacetylene 5.428 6.811 -1.383
C4H6O2 2,3-Butanedione 6.822 8.201 -1.379
C4H4O2 2-Oxetanone, 4-methylene- 6.649 8.000 -1.352
PF3 Phosphorus trifluoride 3.063 4.414 -1.351
CH3CH2COOH Propanoic Acid 5.621 6.960 -1.340
CHOCHCHCH3 2-Butenal 7.176 8.500 -1.324
C4H10O 2-Butanol, (.+/-.)- 7.247 8.570 -1.323
CH2CO Ketene 3.078 4.400 -1.322
CH2FCl fluorochloromethane 3.193 4.509 -1.316
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.745 8.049 -1.305
C4H10O 1-Butanol 7.280 8.570 -1.290
C3H7NO dimethylformamide 6.537 7.809 -1.272
CH3CCCH3 2-Butyne 6.220 7.480 -1.260
C5H9N Propanenitrile, 2,2-dimethyl- 8.339 9.591 -1.252
SiH4 Silane 3.528 4.777 -1.249
SiH4 Silane 3.528 4.777 -1.249
C4H8O2 Ethyl acetate 7.379 8.620 -1.241
HCl Hydrogen chloride 1.276 2.515 -1.239
CH3CHCHCH3 2-Butene, (E)- 6.670 7.880 -1.210
C3H7ONO Propyl nitrite 7.316 8.500 -1.183
O3 Ozone 1.900 3.079 -1.180
O3 Ozone 1.900 3.079 -1.179
SeF6 Selenium hexafluoride 4.189 5.320 -1.131
C3H7ONO Propyl nitrite 7.386 8.500 -1.114
PH3 Phosphine 3.123 4.237 -1.113
PH3 Phosphine 3.125 4.237 -1.112
CH2CCH2 allene 4.593 5.690 -1.097
C4H5N (E)-2-Butenenitrile 7.113 8.201 -1.087
C2N2 Cyanogen 3.943 5.015 -1.072
C2N2 Cyanogen 3.943 5.015 -1.072
CHONH2 formamide 3.074 4.080 -1.006
CHONH2 formamide 3.074 4.080 -1.006
SO2 Sulfur dioxide 2.909 3.882 -0.973
NO2 Nitrogen dioxide 1.963 2.910 -0.948
NO2 Nitrogen dioxide 1.963 2.910 -0.948
SF6 Sulfur Hexafluoride 3.580 4.490 -0.910
CH3CF3 Ethane, 1,1,1-trifluoro- 3.520 4.400 -0.880
NH3 Ammonia 1.248 2.103 -0.855
NH3 Ammonia 1.249 2.103 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
HCN Hydrogen cyanide 1.771 2.593 -0.823
C2H6 Ethane 3.407 4.226 -0.819
NF3 Nitrogen trifluoride 1.993 2.810 -0.816
C3H8 Propane 5.110 5.921 -0.811
CH3OH Methyl alcohol 2.410 3.210 -0.800
C2H6 Ethane 3.492 4.226 -0.735
H2O Water 0.783 1.501 -0.718
H2O Water 0.783 1.501 -0.718
GeF4 Germanium tetrafluoride 3.357 4.050 -0.693
SiF4 Silicon tetrafluoride 2.632 3.319 -0.688
BF3 Borane, trifluoro- 1.751 2.420 -0.669
PF5 Phosphorus pentafluoride 3.063 3.650 -0.587
CH3F Methyl fluoride 1.970 2.540 -0.570
NO Nitric oxide 1.128 1.698 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
FCN Cyanogen fluoride 1.993 2.550 -0.557
O2 Oxygen diatomic 1.010 1.562 -0.551
O2 Oxygen diatomic 1.011 1.562 -0.551
CO Carbon monoxide 1.437 1.953 -0.517
CO Carbon monoxide 1.437 1.953 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
F2 Fluorine diatomic 0.748 1.160 -0.412
F2 Fluorine diatomic 0.748 1.160 -0.412
HF Hydrogen fluoride 0.425 0.800 -0.375
HF Hydrogen fluoride 0.425 0.800 -0.375
Be Beryllium atom 5.335 5.600 -0.265
Be Beryllium atom 5.335 5.600 -0.265
B3N3H6 borazine 7.766 8.000 -0.235
Ne Neon atom 0.182 0.381 -0.199
C10H8 Azulene 16.146 15.520 0.626
MgO magnesium oxide 6.416 1.750 4.666
CaO Calcium monoxide 10.501 2.841 7.660