National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for B2PLYP/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.441    
CSe2 Carbon diselenide 9.480 11.269 -1.789
AsCl3 Arsenous trichloride 9.686 11.370 -1.684
(CH3)3CC(CH3)3 tetramethylbutane 13.933 15.610 -1.677
C9H20 Nonane 15.909 17.370 -1.461
Cl2 Chlorine diatomic 3.183 4.610 -1.427
SiH4 Silane 3.572 4.777 -1.206
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.855 8.000 -1.146
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.359 6.499 -1.141
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.288 8.401 -1.113
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.395 6.499 -1.104
H2S Hydrogen sulfide 2.584 3.631 -1.046
CH2ClCH2OH 2-Chloroethanol 5.916 6.880 -0.965
HCl Hydrogen chloride 1.553 2.515 -0.962
CH3CH2SH ethanethiol 6.434 7.380 -0.946
NH2CH2CH2CH3 1-Propanamine 6.794 7.700 -0.905
C6H12 hex-1-ene 10.806 11.650 -0.844
PH3 Phosphine 3.401 4.237 -0.835
C4H10O 1-Butanol 7.782 8.570 -0.788
CH3CH(CH3)CH3 Isobutane 7.231 8.009 -0.778
C5H8O Cyclopentanone 8.490 9.250 -0.760
CH3CH2COOH Propanoic Acid 6.280 6.960 -0.680
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.396 8.049 -0.653
C2N2 Cyanogen 4.417 5.015 -0.597
C2H4 Ethylene 3.603 4.188 -0.584
C4H8O2 Ethyl acetate 8.047 8.620 -0.573
CH3OH Methyl alcohol 2.655 3.210 -0.555
NH3 Ammonia 1.590 2.103 -0.512
C4H2 Diacetylene 6.317 6.811 -0.494
CH3NH2 methyl amine 3.262 3.754 -0.492
H2O Water 1.025 1.501 -0.476
CH4 Methane 1.990 2.448 -0.458
H2 Hydrogen diatomic 0.367 0.787 -0.420
CH3F Methyl fluoride 2.122 2.540 -0.418
NO2 Nitrogen dioxide 2.516 2.910 -0.395
CHONH2 formamide 3.704 4.080 -0.376
CHONH2 formamide 3.704 4.080 -0.376
N2O Nitrous oxide 2.624 2.998 -0.374
N Nitrogen atom 0.734 1.100 -0.366
SeF6 Selenium hexafluoride 5.049 5.320 -0.271
NO Nitric oxide 1.429 1.698 -0.269
O2 Oxygen diatomic 1.294 1.562 -0.268
CO2 Carbon dioxide 2.268 2.507 -0.239
HF Hydrogen fluoride 0.568 0.800 -0.232
C6H4Cl2 1,3-dichlorobenzene 13.509 13.729 -0.220
F Fluorine atom 0.338 0.557 -0.219
CO Carbon monoxide 1.764 1.953 -0.189
N2 Nitrogen diatomic 1.544 1.710 -0.166
N2 Nitrogen diatomic 1.544 1.710 -0.166
H2+ Hydrogen cation 0.315 0.469 -0.155
F2 Fluorine diatomic 1.018 1.160 -0.143
Be Beryllium atom 6.206 5.600 0.606
C10H8 Azulene 19.019 15.520 3.499