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Comparison of polarizabilities for LSDA/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.398    
PBr3 Phosphorus tribromide 11.473 14.380 -2.906
AsCl3 Arsenous trichloride 8.806 11.370 -2.564
CSe2 Carbon diselenide 8.851 11.269 -2.419
Cl2 Chlorine diatomic 2.663 4.610 -1.947
CH2CHCHCH2 1,3-Butadiene 7.379 8.881 -1.502
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.026 8.401 -1.374
H2S Hydrogen sulfide 2.392 3.631 -1.239
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.816 8.000 -1.184
HCl Hydrogen chloride 1.373 2.515 -1.141
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.397 6.499 -1.102
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.457 6.499 -1.042
C16H10 Pyrene 28.766 29.720 -0.954
CH2ClCH2OH 2-Chloroethanol 5.987 6.880 -0.894
CH3CH2SH ethanethiol 6.544 7.380 -0.836
C2H2 Acetylene 2.728 3.487 -0.759
(CH3)3CC(CH3)3 tetramethylbutane 14.898 15.610 -0.712
SO2 Sulfur dioxide 3.174 3.882 -0.708
SeF6 Selenium hexafluoride 4.642 5.320 -0.678
NO2 Nitrogen dioxide 2.270 2.910 -0.640
C2N2 Cyanogen 4.376 5.015 -0.638
NH3 Ammonia 1.539 2.103 -0.564
N2O Nitrous oxide 2.436 2.998 -0.562
C2H4 Ethylene 3.642 4.188 -0.546
H2O Water 0.982 1.501 -0.519
SiH4 Silane 4.264 4.777 -0.513
HCN Hydrogen cyanide 2.089 2.593 -0.504
CH3CH2COOH Propanoic Acid 6.509 6.960 -0.451
H2CO Formaldehyde 2.325 2.770 -0.445
O2 Oxygen diatomic 1.132 1.562 -0.430
CH3OH Methyl alcohol 2.790 3.210 -0.419
C5H8O Cyclopentanone 8.831 9.250 -0.418
BF3 Borane, trifluoro- 2.006 2.420 -0.414
CHONH2 formamide 3.682 4.080 -0.398
CHONH2 formamide 3.682 4.080 -0.397
C6H4Cl2 1,3-dichlorobenzene 13.339 13.729 -0.390
F2 Fluorine diatomic 0.781 1.160 -0.379
CO2 Carbon dioxide 2.134 2.507 -0.374
C4H2 Diacetylene 6.441 6.811 -0.369
CH3NH2 methyl amine 3.404 3.754 -0.349
C3H6 Cyclopropane 5.292 5.640 -0.348
CH3F Methyl fluoride 2.220 2.540 -0.319
H2 Hydrogen diatomic 0.469 0.787 -0.318
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.733 8.049 -0.316
CH2CHCH3 Propene 5.674 5.990 -0.315
HF Hydrogen fluoride 0.490 0.800 -0.310
C6H15N triethylamine 13.112 13.380 -0.267
C2H6 Ethane 3.978 4.226 -0.248
C6H12 hex-1-ene 11.406 11.650 -0.244
N2 Nitrogen diatomic 1.481 1.710 -0.229
CH4 Methane 2.226 2.448 -0.222
CO Carbon monoxide 1.740 1.953 -0.213
C4H10O 1-Butanol 8.400 8.570 -0.170
C4H8O2 Ethyl acetate 8.463 8.620 -0.157
C2H6 Ethane 4.083 4.226 -0.143
C3H7ONO Propyl nitrite 8.369 8.500 -0.131
H2+ Hydrogen cation 0.353 0.469 -0.117
C9H20 Nonane 17.264 17.370 -0.106
C3H7OC3H7 di-n-propyl ether 12.267 12.219 0.048
C3H7OC3H7 di-n-propyl ether 12.352 12.219 0.133
C10H8 Azulene 18.438 15.520 2.918