return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for MP2=FULL/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.732    
NO2 Nitrogen dioxide 1.246 2.910 -1.665
BeH2 beryllium dihydride 2.909 4.340 -1.432
O3 Ozone 2.231 3.079 -0.848
HCCCl Chloroacetylene 5.362 6.070 -0.708
PBr3 Phosphorus tribromide 13.748 14.380 -0.632
AsCl3 Arsenous trichloride 10.970 11.370 -0.400
H2Se Hydrogen selenide 4.398 4.770 -0.372
GeCl4 Germanium Tetrachloride 12.125 12.490 -0.366
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.136 6.499 -0.363
CH3CH2CH2CN Butanenitrile 8.041 8.400 -0.359
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.146 6.499 -0.354
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.113 8.401 -0.288
Cl2 Chlorine diatomic 4.329 4.610 -0.281
O2 Oxygen diatomic 1.285 1.562 -0.277
NO Nitric oxide 1.441 1.698 -0.257
O2 Oxygen diatomic 1.309 1.562 -0.253
NH2CH2CH2CH3 1-Propanamine 7.487 7.700 -0.212
C5H8O Cyclopentanone 9.058 9.250 -0.192
C3H6 Cyclopropane 5.462 5.640 -0.178
CHCCH2CH3 1-Butyne 7.246 7.410 -0.164
SiH4 Silane 4.614 4.777 -0.164
H2S Hydrogen sulfide 3.485 3.631 -0.146
C2N2 Cyanogen 4.873 5.015 -0.141
HCl Hydrogen chloride 2.375 2.515 -0.140
H2O Water 1.377 1.501 -0.124
CH3CH2COOH Propanoic Acid 6.847 6.960 -0.114
SeF6 Selenium hexafluoride 5.214 5.320 -0.106
CH3CH2SH ethanethiol 7.275 7.380 -0.105
HCN Hydrogen cyanide 2.491 2.593 -0.102
C2H4 Ethylene 4.086 4.188 -0.101
CSe2 Carbon diselenide 11.179 11.269 -0.091
Ne Neon atom 0.295 0.381 -0.086
F2 Fluorine diatomic 1.081 1.160 -0.080
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.927 8.000 -0.073
CH2ClCH2OH 2-Chloroethanol 6.808 6.880 -0.072
P Phosphorus atom 3.562 3.630 -0.068
C6H12 hex-1-ene 11.582 11.650 -0.068
HF Hydrogen fluoride 0.739 0.800 -0.061
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.988 8.049 -0.061
CH3F Methyl fluoride 2.490 2.540 -0.050
N2H4 Hydrazine 3.414 3.460 -0.046
NH3 Ammonia 2.078 2.103 -0.025
N2O Nitrous oxide 2.976 2.998 -0.022
H2 Hydrogen diatomic 0.772 0.787 -0.016
CO Carbon monoxide 1.959 1.953 0.006
C10H22 Decane 19.115 19.100 0.016
C4H10O 1-Butanol 8.591 8.570 0.021
N2 Nitrogen diatomic 1.731 1.710 0.021
CH4 Methane 2.482 2.448 0.034
C2H6 Ethane 4.262 4.226 0.036
CCl4 Carbon tetrachloride 10.054 10.002 0.051
CH3NH2 methyl amine 3.833 3.754 0.080
CHONH2 formamide 4.170 4.080 0.090
CHONH2 formamide 4.170 4.080 0.090
CO Carbon monoxide 2.045 1.953 0.092
H2+ Hydrogen cation 0.562 0.469 0.093
CO2 Carbon dioxide 2.635 2.507 0.128
C4H8O2 Ethyl acetate 8.765 8.620 0.145
C3H8 Propane 6.076 5.921 0.155
PH3 Phosphine 4.477 4.237 0.241
C3H4N2 1H-Imidazole 7.355 7.090 0.265
C4H2 Diacetylene 7.206 6.811 0.395
Li Lithium atom 24.953 24.330 0.623
C10H8 naphthalene 18.078 17.400 0.678
C6H4Cl2 1,3-dichlorobenzene 14.672 13.729 0.943
C10H8 Azulene 20.030 15.520 4.510