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 BLYP/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.511    
PBr3 Phosphorus tribromide 12.182 14.380 -2.198
CSe2 Carbon diselenide 9.073 11.269 -2.196
AsCl3 Arsenous trichloride 9.273 11.370 -2.098
BeH2 beryllium dihydride 2.473 4.340 -1.868
P Phosphorus atom 1.810 3.630 -1.820
Cl2 Chlorine diatomic 2.800 4.610 -1.811
HCCCl Chloroacetylene 4.435 6.070 -1.634
H2Se Hydrogen selenide 3.180 4.770 -1.590
CH2CHCHCH2 1,3-Butadiene 7.483 8.881 -1.398
H2S Hydrogen sulfide 2.400 3.631 -1.231
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.223 8.401 -1.177
HCl Hydrogen chloride 1.388 2.515 -1.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.926 8.000 -1.074
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.497 6.499 -1.003
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.526 6.499 -0.973
O3 Ozone 2.271 3.079 -0.808
CH2ClCH2OH 2-Chloroethanol 6.084 6.880 -0.796
CH3CH2SH ethanethiol 6.589 7.380 -0.791
C2H2 Acetylene 2.757 3.487 -0.730
(CH3)3CC(CH3)3 tetramethylbutane 14.914 15.610 -0.696
SiH4 Silane 4.123 4.777 -0.654
N2H4 Hydrazine 2.814 3.460 -0.646
SO2 Sulfur dioxide 3.257 3.882 -0.625
CH3CH2CH2CN Butanenitrile 7.807 8.400 -0.593
CHCCH2CH3 1-Butyne 6.828 7.410 -0.582
NO2 Nitrogen dioxide 2.331 2.910 -0.579
PH3 Phosphine 3.674 4.237 -0.563
C2N2 Cyanogen 4.456 5.015 -0.559
NH3 Ammonia 1.574 2.103 -0.529
C2H4 Ethylene 3.666 4.188 -0.522
N2O Nitrous oxide 2.479 2.998 -0.518
H2O Water 1.007 1.501 -0.494
HCN Hydrogen cyanide 2.118 2.593 -0.475
NH2CH2CH2CH3 1-Propanamine 7.242 7.700 -0.458
H2CO Formaldehyde 2.337 2.770 -0.433
CH3OH Methyl alcohol 2.809 3.210 -0.401
O2 Oxygen diatomic 1.172 1.562 -0.390
NO Nitric oxide 1.327 1.698 -0.371
CH3CH2COOH Propanoic Acid 6.590 6.960 -0.371
BF3 Borane, trifluoro- 2.059 2.420 -0.361
CHONH2 formamide 3.731 4.080 -0.348
CHONH2 formamide 3.731 4.080 -0.348
H2 Hydrogen diatomic 0.446 0.787 -0.341
C5H8O Cyclopentanone 8.918 9.250 -0.332
CO2 Carbon dioxide 2.179 2.507 -0.329
CH3NH2 methyl amine 3.425 3.754 -0.328
F2 Fluorine diatomic 0.833 1.160 -0.327
CH3F Methyl fluoride 2.227 2.540 -0.313
CH2CHCH3 Propene 5.681 5.990 -0.309
C3H4N2 1H-Imidazole 6.782 7.090 -0.308
C3H6 Cyclopropane 5.335 5.640 -0.305
HF Hydrogen fluoride 0.502 0.800 -0.298
C4H2 Diacetylene 6.533 6.811 -0.277
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.774 8.049 -0.276
C16H10 Pyrene 29.472 29.720 -0.248
C2H6 Ethane 3.984 4.226 -0.242
CH4 Methane 2.215 2.448 -0.233
SeF6 Selenium hexafluoride 5.090 5.320 -0.230
N2 Nitrogen diatomic 1.489 1.710 -0.221
CO Carbon monoxide 1.749 1.953 -0.204
C6H12 hex-1-ene 11.447 11.650 -0.204
C6H15N triethylamine 13.191 13.380 -0.188
C2H6 Ethane 4.078 4.226 -0.148
C4H10O 1-Butanol 8.422 8.570 -0.147
H2+ Hydrogen cation 0.336 0.469 -0.133
C6H4Cl2 1,3-dichlorobenzene 13.621 13.729 -0.108
C10H8 naphthalene 17.341 17.400 -0.059
C9H20 Nonane 17.316 17.370 -0.054
C4H8O2 Ethyl acetate 8.585 8.620 -0.035
C3H8 Propane 5.965 5.921 0.044
C3H7OC3H7 di-n-propyl ether 12.307 12.219 0.088
C3H7ONO Propyl nitrite 8.639 8.500 0.139
C10H22 Decane 19.239 19.100 0.140
CO Carbon monoxide 2.114 1.953 0.160
C3H7OC3H7 di-n-propyl ether 12.418 12.219 0.199
C24H12 Coronene 45.606 42.499 3.107
C10H8 Azulene 18.855 15.520 3.335