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 7.362    
NaLi lithium sodium 30.901 39.999 -9.099
C16H10 Pyrene 25.811 29.720 -3.909
CH2ClCH2CH3 Propane, 1-chloro- 6.428 10.000 -3.571
CH2ClCH2CH3 Propane, 1-chloro- 6.483 10.000 -3.517
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
AsCl3 Arsenous trichloride 8.654 11.370 -2.716
GeCl4 Germanium Tetrachloride 9.819 12.490 -2.671
CH2CHCHCH2 1,3-Butadiene 6.267 8.881 -2.614
SiCl4 Silane, tetrachloro- 8.674 11.269 -2.595
BCl3 Borane, trichloro- 6.128 8.700 -2.572
(CH3)3CC(CH3)3 tetramethylbutane 13.063 15.610 -2.547
HCCCl Chloroacetylene 3.802 6.070 -2.268
C2H3Br vinyl bromide 5.436 7.590 -2.154
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.264 8.401 -2.137
C5H11Cl Pentane, 1-chloro- 9.887 12.000 -2.113
C24H12 Coronene 40.412 42.499 -2.087
C10H22 Decane 17.014 19.100 -2.085
C9H20 Nonane 15.297 17.370 -2.074
C6H15N triethylamine 11.412 13.380 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.050 8.000 -1.950
C6H4Cl2 1,3-dichlorobenzene 11.798 13.729 -1.931
BeH2 beryllium dihydride 2.472 4.340 -1.869
BeH2 beryllium dihydride 2.472 4.340 -1.869
C6H5F Fluorobenzene 8.343 10.200 -1.857
C5H12 Propane, 2,2-dimethyl- 8.398 10.240 -1.842
Br2 Bromine diatomic 4.615 6.431 -1.816
C2H4S Thiirane 5.136 6.910 -1.774
C4H5N Pyrrole 6.192 7.940 -1.748
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.152 9.879 -1.727
H2Se Hydrogen selenide 3.078 4.770 -1.692
H2Se Hydrogen selenide 3.078 4.770 -1.692
C6H12 hex-1-ene 9.960 11.650 -1.690
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.824 6.499 -1.675
CH3CH2SH ethanethiol 5.710 7.380 -1.669
BrCN Cyanogen bromide 4.166 5.824 -1.657
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.874 6.499 -1.625
Si2H6 disilane 7.787 9.410 -1.623
CH3CH2SH ethanethiol 5.760 7.380 -1.620
C6H10 1-Hexyne 9.299 10.900 -1.602
CH2ClCH2OH 2-Chloroethanol 5.303 6.880 -1.577
CHCCH2CH3 1-Butyne 5.858 7.410 -1.552
CH3CH2CH2CN Butanenitrile 6.879 8.400 -1.521
C5H10 2-Pentene, (E)- 8.351 9.839 -1.488
C5H12O Propane, 1-ethoxy- 9.214 10.680 -1.465
C3H4N2 1H-Imidazole 5.640 7.090 -1.450
NH2CH2CH2CH3 1-Propanamine 6.258 7.700 -1.442
C3H7OC3H7 di-n-propyl ether 10.788 12.219 -1.432
C5H8O Cyclopentanone 7.821 9.250 -1.429
OCS Carbonyl sulfide 3.687 5.090 -1.403
HBr hydrogen bromide 2.219 3.616 -1.397
H2S Hydrogen sulfide 2.237 3.631 -1.394
H2S Hydrogen sulfide 2.237 3.631 -1.394
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
C4H2 Diacetylene 5.465 6.811 -1.346
C4H2 Diacetylene 5.465 6.811 -1.346
C3H7OC3H7 di-n-propyl ether 10.881 12.219 -1.338
C4H6O2 2,3-Butanedione 6.879 8.201 -1.322
C4H6O2 2,3-Butanedione 6.879 8.201 -1.322
C4H4O2 2-Oxetanone, 4-methylene- 6.688 8.000 -1.313
C4H6O2 2,3-Butanedione 6.897 8.201 -1.303
CH2CO Ketene 3.099 4.400 -1.301
CH2FCl fluorochloromethane 3.217 4.509 -1.292
CH3CH2COOH Propanoic Acid 5.677 6.960 -1.284
CHOCHCHCH3 2-Butenal 7.237 8.500 -1.263
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.814 8.049 -1.236
C4H10O 2-Butanol, (.+/-.)- 7.343 8.570 -1.227
HCl Hydrogen chloride 1.293 2.515 -1.222
HCl Hydrogen chloride 1.293 2.515 -1.222
C4H10O 1-Butanol 7.379 8.570 -1.191
CH3CCCH3 2-Butyne 6.291 7.480 -1.190
SiH4 Silane 3.592 4.777 -1.185
SiH4 Silane 3.592 4.777 -1.185
O3 Ozone 1.900 3.079 -1.179
O3 Ozone 1.900 3.079 -1.179
C5H9N Propanenitrile, 2,2-dimethyl- 8.426 9.591 -1.165
C4H8O2 Ethyl acetate 7.461 8.620 -1.159
SeF6 Selenium hexafluoride 4.189 5.320 -1.131
CH3CHCHCH3 2-Butene, (E)- 6.754 7.880 -1.127
C3H7ONO Propyl nitrite 7.387 8.500 -1.113
C2N2 Cyanogen 3.943 5.015 -1.072
C2N2 Cyanogen 3.943 5.015 -1.072
PH3 Phosphine 3.172 4.237 -1.065
PH3 Phosphine 3.172 4.237 -1.065
CH2CCH2 allene 4.635 5.690 -1.055
C3H7ONO Propyl nitrite 7.461 8.500 -1.039
C4H5N (E)-2-Butenenitrile 7.167 8.201 -1.034
CHONH2 formamide 3.106 4.080 -0.974
CHONH2 formamide 3.106 4.080 -0.974
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
N2O Nitrous oxide 2.144 2.998 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
CH3CF3 Ethane, 1,1,1-trifluoro- 3.549 4.400 -0.851
NF3 Nitrogen trifluoride 1.993 2.810 -0.817
NH3 Ammonia 1.290 2.103 -0.812
NH3 Ammonia 1.290 2.103 -0.812
HCN Hydrogen cyanide 1.781 2.593 -0.812
C2H6 Ethane 3.469 4.226 -0.757
CH3OH Methyl alcohol 2.454 3.210 -0.756
C3H8 Propane 5.191 5.921 -0.730
H2O Water 0.805 1.501 -0.696
H2O Water 0.805 1.501 -0.696
GeF4 Germanium tetrafluoride 3.357 4.050 -0.693
SiF4 Silicon tetrafluoride 2.632 3.319 -0.688
C2H6 Ethane 3.554 4.226 -0.672
BF3 Borane, trifluoro- 1.751 2.420 -0.669
PF5 Phosphorus pentafluoride 3.063 3.650 -0.587
NO Nitric oxide 1.128 1.698 -0.570
NO Nitric oxide 1.128 1.698 -0.570
FCN Cyanogen fluoride 1.993 2.550 -0.557
O2 Oxygen diatomic 1.011 1.562 -0.551
O2 Oxygen diatomic 1.011 1.562 -0.551
CH3F Methyl fluoride 2.006 2.540 -0.534
CH3F Methyl fluoride 2.006 2.540 -0.534
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
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
HD Deuterium hydride 0.396 0.791 -0.395
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
HF Hydrogen fluoride 0.432 0.800 -0.368
HF Hydrogen fluoride 0.432 0.800 -0.368
Be Beryllium atom 5.335 5.600 -0.265
Be Beryllium atom 5.335 5.600 -0.265
B3N3H6 borazine 7.823 8.000 -0.177
H2+ Hydrogen cation 0.341 0.469 -0.129
H2+ Hydrogen cation 0.341 0.469 -0.129
C10H8 Azulene 16.247 15.520 0.727
MgO magnesium oxide 6.416 1.750 4.666
CaO Calcium monoxide 10.501 2.841 7.660