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 PBE1PBE/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.500    
C16H10 Pyrene 23.439 29.720 -6.281
C24H12 Coronene 36.668 42.499 -5.831
C10H8 naphthalene 13.491 17.400 -3.908
(CH3)3CC(CH3)3 tetramethylbutane 11.750 15.610 -3.860
C10H22 Decane 15.383 19.100 -3.717
C9H20 Nonane 13.827 17.370 -3.543
CH2CHCHCH2 1,3-Butadiene 5.574 8.881 -3.307
C6H15N triethylamine 10.183 13.380 -3.197
C6H12 hex-1-ene 8.958 11.650 -2.693
C3H7OC3H7 di-n-propyl ether 9.712 12.219 -2.508
C3H7OC3H7 di-n-propyl ether 9.833 12.219 -2.386
CH3CH2CH2CN Butanenitrile 6.121 8.400 -2.279
CHCCH2CH3 1-Butyne 5.172 7.410 -2.238
C5H8O Cyclopentanone 7.051 9.250 -2.198
C3H4N2 1H-Imidazole 4.892 7.090 -2.198
NH2CH2CH2CH3 1-Propanamine 5.525 7.700 -2.175
C4H2 Diacetylene 4.711 6.811 -2.099
BeH2 beryllium dihydride 2.292 4.340 -2.048
CH3CH2COOH Propanoic Acid 4.952 6.960 -2.008
C4H8O2 Ethyl acetate 6.630 8.620 -1.990
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.062 8.049 -1.987
C4H10O 1-Butanol 6.616 8.570 -1.953
P Phosphorus atom 1.711 3.630 -1.919
C3H7ONO Propyl nitrite 6.595 8.500 -1.905
CH2CHCH3 Propene 4.321 5.990 -1.669
C2N2 Cyanogen 3.368 5.015 -1.647
C2H2 Acetylene 1.877 3.487 -1.609
N2H4 Hydrazine 1.890 3.460 -1.570
CHONH2 formamide 2.510 4.080 -1.570
CHONH2 formamide 2.510 4.080 -1.570
C3H6 Cyclopropane 4.100 5.640 -1.540
C2H4 Ethylene 2.703 4.188 -1.484
O3 Ozone 1.645 3.079 -1.434
NO2 Nitrogen dioxide 1.614 2.910 -1.296
N2O Nitrous oxide 1.747 2.998 -1.251
C3H8 Propane 4.675 5.921 -1.247
CH3NH2 methyl amine 2.546 3.754 -1.207
NH3 Ammonia 0.947 2.103 -1.155
BF3 Borane, trifluoro- 1.324 2.420 -1.095
C2H6 Ethane 3.137 4.226 -1.090
CH3OH Methyl alcohol 2.132 3.210 -1.078
HCN Hydrogen cyanide 1.517 2.593 -1.077
H2CO Formaldehyde 1.695 2.770 -1.075
C2H6 Ethane 3.201 4.226 -1.025
CO2 Carbon dioxide 1.529 2.507 -0.978
H2O Water 0.612 1.501 -0.889
CH3F Methyl fluoride 1.688 2.540 -0.852
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.880 1.698 -0.818
O2 Oxygen diatomic 0.798 1.562 -0.764
CH4 Methane 1.712 2.448 -0.736
CO Carbon monoxide 1.248 1.953 -0.705
N2 Nitrogen diatomic 1.024 1.710 -0.686
F2 Fluorine diatomic 0.484 1.160 -0.677
C10H8 Azulene 14.939 15.520 -0.581
HF Hydrogen fluoride 0.254 0.800 -0.546