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/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.826    
PBr3 Phosphorus tribromide 10.757 14.380 -3.623
AsCl3 Arsenous trichloride 8.367 11.370 -3.003
C16H10 Pyrene 27.289 29.720 -2.431
BeH2 beryllium dihydride 2.118 4.340 -2.222
CSe2 Carbon diselenide 9.260 11.269 -2.010
HCCCl Chloroacetylene 4.086 6.070 -1.984
Cl2 Chlorine diatomic 2.633 4.610 -1.977
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.516 8.401 -1.884
P Phosphorus atom 1.760 3.630 -1.870
(CH3)3CC(CH3)3 tetramethylbutane 13.818 15.610 -1.792
H2Se Hydrogen selenide 2.979 4.770 -1.791
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.337 8.000 -1.664
NO2 Nitrogen dioxide 1.271 2.910 -1.639
C9H20 Nonane 15.880 17.370 -1.490
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.014 6.499 -1.485
C10H22 Decane 17.631 19.100 -1.468
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.040 6.499 -1.459
O3 Ozone 1.660 3.079 -1.419
C6H15N triethylamine 11.977 13.380 -1.403
H2S Hydrogen sulfide 2.254 3.631 -1.377
CH3CH2SH ethanethiol 6.059 7.380 -1.321
CH2ClCH2OH 2-Chloroethanol 5.572 6.880 -1.308
CH3CH2CH2CN Butanenitrile 7.178 8.400 -1.222
HCl Hydrogen chloride 1.310 2.515 -1.204
CHCCH2CH3 1-Butyne 6.232 7.410 -1.178
C6H12 hex-1-ene 10.476 11.650 -1.174
C10H8 naphthalene 16.251 17.400 -1.149
C6H4Cl2 1,3-dichlorobenzene 12.627 13.729 -1.102
SeF6 Selenium hexafluoride 4.250 5.320 -1.070
NH2CH2CH2CH3 1-Propanamine 6.636 7.700 -1.064
SiH4 Silane 3.732 4.777 -1.046
C4H2 Diacetylene 5.823 6.811 -0.987
C5H8O Cyclopentanone 8.286 9.250 -0.964
C2N2 Cyanogen 4.063 5.015 -0.952
C2H2 Acetylene 2.557 3.487 -0.929
C3H7OC3H7 di-n-propyl ether 11.304 12.219 -0.915
CH3CH2COOH Propanoic Acid 6.074 6.960 -0.887
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.168 8.049 -0.881
N2H4 Hydrazine 2.596 3.460 -0.864
C4H10O 1-Butanol 7.716 8.570 -0.854
PH3 Phosphine 3.417 4.237 -0.819
C2H4 Ethylene 3.405 4.188 -0.783
C4H8O2 Ethyl acetate 7.861 8.620 -0.758
C3H4N2 1H-Imidazole 6.344 7.090 -0.746
SO2 Sulfur dioxide 3.222 3.882 -0.660
O2 Oxygen diatomic 0.908 1.562 -0.654
O2 Oxygen diatomic 0.912 1.562 -0.650
NH3 Ammonia 1.460 2.103 -0.643
C3H6 Cyclopropane 4.998 5.640 -0.642
NO Nitric oxide 1.068 1.698 -0.630
CHONH2 formamide 3.450 4.080 -0.629
H2CO Formaldehyde 2.152 2.770 -0.618
CHONH2 formamide 3.465 4.080 -0.614
HCN Hydrogen cyanide 1.981 2.593 -0.613
CH3NH2 methyl amine 3.150 3.754 -0.604
H2O Water 0.933 1.501 -0.568
N2O Nitrous oxide 2.492 2.998 -0.506
CH3F Methyl fluoride 2.044 2.540 -0.496
C2H6 Ethane 3.771 4.226 -0.455
C3H8 Propane 5.503 5.921 -0.419
F2 Fluorine diatomic 0.747 1.160 -0.413
CH4 Methane 2.049 2.448 -0.399
CO Carbon monoxide 1.566 1.953 -0.387
H2 Hydrogen diatomic 0.416 0.787 -0.371
HF Hydrogen fluoride 0.466 0.800 -0.334
CO2 Carbon dioxide 2.192 2.507 -0.316
N2 Nitrogen diatomic 1.414 1.710 -0.296
CO Carbon monoxide 1.697 1.953 -0.256
H2+ Hydrogen cation 0.317 0.469 -0.153
C10H8 Azulene 18.153 15.520 2.633