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Comparison of polarizabilities for mPW1PW91/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.902    
PBr3 Phosphorus tribromide 11.130 14.380 -3.249
AsCl3 Arsenous trichloride 8.557 11.370 -2.814
CSe2 Carbon diselenide 8.883 11.269 -2.386
BeH2 beryllium dihydride 2.362 4.340 -1.978
C16H10 Pyrene 27.784 29.720 -1.936
Cl2 Chlorine diatomic 2.675 4.610 -1.935
HCCCl Chloroacetylene 4.231 6.070 -1.838
P Phosphorus atom 1.849 3.630 -1.781
CH2CHCHCH2 1,3-Butadiene 7.104 8.881 -1.776
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.689 8.401 -1.712
H2Se Hydrogen selenide 3.071 4.770 -1.699
(CH3)3CC(CH3)3 tetramethylbutane 14.036 15.610 -1.574
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.499 8.000 -1.501
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.127 6.499 -1.372
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.162 6.499 -1.337
H2S Hydrogen sulfide 2.307 3.631 -1.323
CH2ClCH2OH 2-Chloroethanol 5.683 6.880 -1.198
CH3CH2SH ethanethiol 6.202 7.380 -1.177
HCl Hydrogen chloride 1.341 2.515 -1.174
C6H15N triethylamine 12.217 13.380 -1.162
C9H20 Nonane 16.231 17.370 -1.139
C10H22 Decane 18.027 19.100 -1.073
CH3CH2CH2CN Butanenitrile 7.342 8.400 -1.058
SeF6 Selenium hexafluoride 4.343 5.320 -0.977
CHCCH2CH3 1-Butyne 6.434 7.410 -0.976
C10H8 naphthalene 16.431 17.400 -0.969
NH2CH2CH2CH3 1-Propanamine 6.766 7.700 -0.934
O3 Ozone 2.162 3.079 -0.917
C5H8O Cyclopentanone 8.352 9.250 -0.898
C6H4Cl2 1,3-dichlorobenzene 12.845 13.729 -0.884
C6H12 hex-1-ene 10.790 11.650 -0.861
CH3CH2COOH Propanoic Acid 6.113 6.960 -0.847
N2H4 Hydrazine 2.619 3.460 -0.841
C2H2 Acetylene 2.646 3.487 -0.841
C2N2 Cyanogen 4.190 5.015 -0.825
SO2 Sulfur dioxide 3.067 3.882 -0.815
SiH4 Silane 3.964 4.777 -0.813
C3H7OC3H7 di-n-propyl ether 11.462 12.219 -0.758
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.316 8.049 -0.733
PH3 Phosphine 3.525 4.237 -0.711
C3H4N2 1H-Imidazole 6.385 7.090 -0.705
C4H10O 1-Butanol 7.870 8.570 -0.700
NO2 Nitrogen dioxide 2.222 2.910 -0.689
C4H8O2 Ethyl acetate 7.948 8.620 -0.672
C3H7ONO Propyl nitrite 7.829 8.500 -0.671
CHONH2 formamide 3.413 4.080 -0.666
CHONH2 formamide 3.413 4.080 -0.666
C4H2 Diacetylene 6.145 6.811 -0.666
C3H7OC3H7 di-n-propyl ether 11.555 12.219 -0.665
C2H4 Ethylene 3.524 4.188 -0.664
N2O Nitrous oxide 2.356 2.998 -0.642
NH3 Ammonia 1.472 2.103 -0.631
C3H6 Cyclopropane 5.044 5.640 -0.596
CH3OH Methyl alcohol 2.622 3.210 -0.587
H2CO Formaldehyde 2.185 2.770 -0.585
CH2CHCH3 Propene 5.407 5.990 -0.583
HCN Hydrogen cyanide 2.015 2.593 -0.578
H2O Water 0.932 1.501 -0.569
BF3 Borane, trifluoro- 1.868 2.420 -0.552
CH3NH2 methyl amine 3.209 3.754 -0.545
O2 Oxygen diatomic 1.045 1.562 -0.517
C2H6 Ethane 3.763 4.226 -0.463
CO2 Carbon dioxide 2.046 2.507 -0.461
CH3F Methyl fluoride 2.089 2.540 -0.451
NO Nitric oxide 1.269 1.698 -0.430
O2 Oxygen diatomic 1.135 1.562 -0.427
C2H6 Ethane 3.848 4.226 -0.378
F2 Fluorine diatomic 0.791 1.160 -0.369
H2 Hydrogen diatomic 0.434 0.787 -0.353
CH4 Methane 2.098 2.448 -0.350
HF Hydrogen fluoride 0.468 0.800 -0.332
C3H8 Propane 5.616 5.921 -0.305
CO Carbon monoxide 1.655 1.953 -0.299
N2 Nitrogen diatomic 1.426 1.710 -0.284
H2+ Hydrogen cation 0.325 0.469 -0.145
CO Carbon monoxide 1.823 1.953 -0.130
C24H12 Coronene 42.642 42.499 0.142
C10H8 Azulene 18.052 15.520 2.532