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 B2PLYP/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 8.080    
Li Lithium atom 21.703 24.330 -2.627
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
HCCCl Chloroacetylene 4.441 6.070 -1.629
P Phosphorus atom 2.121 3.630 -1.509
C9H20 Nonane 15.909 17.370 -1.461
Cl2 Chlorine diatomic 3.183 4.610 -1.427
C10H22 Decane 17.673 19.100 -1.426
H2Se Hydrogen selenide 3.458 4.770 -1.312
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
CH3CH2SH ethanethiol 6.338 7.380 -1.041
Br Bromine atom 2.023 3.050 -1.027
CH3CH2CH2CN Butanenitrile 7.383 8.400 -1.017
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
C5H10 Cyclopentane 8.241 9.170 -0.929
NH2CH2CH2CH3 1-Propanamine 6.794 7.700 -0.906
NH2CH2CH2CH3 1-Propanamine 6.794 7.700 -0.905
CHCCH2CH3 1-Butyne 6.512 7.410 -0.898
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
O3 Ozone 2.466 3.079 -0.613
N2H4 Hydrazine 2.857 3.460 -0.604
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
C2H6 Ethane 3.700 4.226 -0.526
NH3 Ammonia 1.590 2.103 -0.512
C Carbon atom 1.264 1.760 -0.496
C4H2 Diacetylene 6.317 6.811 -0.494
CH3NH2 methyl amine 3.262 3.754 -0.492
B Boron atom 2.543 3.030 -0.487
C3H8 Propane 5.443 5.921 -0.478
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
O Oxygen atom 0.469 0.802 -0.333
C4H5N Pyrrole 7.620 7.940 -0.320
C3H4N2 1H-Imidazole 6.805 7.090 -0.285
SeF6 Selenium hexafluoride 5.049 5.320 -0.271
NO Nitric oxide 1.429 1.698 -0.269
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
C10H8 naphthalene 17.162 17.400 -0.237
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
C24H12 Coronene 44.277 42.499 1.777
C10H8 Azulene 19.019 15.520 3.499