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Comparison of polarizabilities for PBE1PBE/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.048    
PBr3 Phosphorus tribromide 12.195 14.380 -2.185
C16H10 Pyrene 27.645 29.720 -2.074
CSe2 Carbon diselenide 9.357 11.269 -1.912
AsCl3 Arsenous trichloride 9.559 11.370 -1.811
CH2CHCHCH2 1,3-Butadiene 7.082 8.881 -1.799
BeH2 beryllium dihydride 2.798 4.340 -1.542
HCCCl Chloroacetylene 4.660 6.070 -1.410
(CH3)3CC(CH3)3 tetramethylbutane 14.238 15.610 -1.371
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.062 8.401 -1.339
Cl2 Chlorine diatomic 3.363 4.610 -1.247
H2Se Hydrogen selenide 3.623 4.770 -1.147
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.426 6.499 -1.073
C10H8 naphthalene 16.357 17.400 -1.043
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.460 6.499 -1.039
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.963 8.000 -1.037
O3 Ozone 2.089 3.079 -0.990
SeF6 Selenium hexafluoride 4.366 5.320 -0.954
P Phosphorus atom 2.676 3.630 -0.954
C6H15N triethylamine 12.490 13.380 -0.889
CH3CH2CH2CN Butanenitrile 7.516 8.400 -0.884
CH2ClCH2OH 2-Chloroethanol 6.007 6.880 -0.873
H2S Hydrogen sulfide 2.775 3.631 -0.855
CH3CH2SH ethanethiol 6.529 7.380 -0.851
C5H8O Cyclopentanone 8.454 9.250 -0.796
NH2CH2CH2CH3 1-Propanamine 6.935 7.700 -0.764
CHCCH2CH3 1-Butyne 6.647 7.410 -0.763
C9H20 Nonane 16.617 17.370 -0.753
HCl Hydrogen chloride 1.768 2.515 -0.746
SO2 Sulfur dioxide 3.137 3.882 -0.746
CH3CH2COOH Propanoic Acid 6.235 6.960 -0.726
NO2 Nitrogen dioxide 2.190 2.910 -0.720
C3H4N2 1H-Imidazole 6.383 7.090 -0.707
N2H4 Hydrazine 2.758 3.460 -0.702
C6H12 hex-1-ene 10.952 11.650 -0.698
C2N2 Cyanogen 4.368 5.015 -0.647
C10H22 Decane 18.460 19.100 -0.639
N2O Nitrous oxide 2.366 2.998 -0.632
C2H2 Acetylene 2.863 3.487 -0.624
C2H4 Ethylene 3.574 4.188 -0.614
CHONH2 formamide 3.476 4.080 -0.603
CHONH2 formamide 3.477 4.080 -0.603
C3H7ONO Propyl nitrite 7.901 8.500 -0.598
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.457 8.049 -0.593
C3H6 Cyclopropane 5.053 5.640 -0.587
C6H4Cl2 1,3-dichlorobenzene 13.202 13.729 -0.528
CH2CHCH3 Propene 5.468 5.990 -0.521
O2 Oxygen diatomic 1.051 1.562 -0.511
C4H10O 1-Butanol 8.073 8.570 -0.496
H2CO Formaldehyde 2.276 2.770 -0.494
C4H8O2 Ethyl acetate 8.129 8.620 -0.491
NH3 Ammonia 1.621 2.103 -0.482
C3H7OC3H7 di-n-propyl ether 11.743 12.219 -0.476
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.142 2.593 -0.452
CH3OH Methyl alcohol 2.763 3.210 -0.447
O2 Oxygen diatomic 1.127 1.562 -0.435
NO Nitric oxide 1.281 1.698 -0.417
BF3 Borane, trifluoro- 2.005 2.420 -0.415
CH3NH2 methyl amine 3.363 3.754 -0.390
CO2 Carbon dioxide 2.121 2.507 -0.387
F2 Fluorine diatomic 0.793 1.160 -0.367
C3H7OC3H7 di-n-propyl ether 11.861 12.219 -0.359
SiH4 Silane 4.446 4.777 -0.331
C4H2 Diacetylene 6.485 6.811 -0.326
CH3F Methyl fluoride 2.215 2.540 -0.325
PH3 Phosphine 3.945 4.237 -0.292
N2 Nitrogen diatomic 1.434 1.710 -0.277
CO Carbon monoxide 1.679 1.953 -0.274
HF Hydrogen fluoride 0.533 0.800 -0.267
C2H6 Ethane 3.968 4.226 -0.258
C2H6 Ethane 4.009 4.226 -0.218
CH4 Methane 2.252 2.448 -0.196
H2 Hydrogen diatomic 0.601 0.787 -0.186
C3H8 Propane 5.777 5.921 -0.144
H2+ Hydrogen cation 0.403 0.469 -0.066
C24H12 Coronene 42.529 42.499 0.030
C10H8 Azulene 17.878 15.520 2.358