return to home page

III.G.11.

Comparison of polarizabilities for MP2FC/aug-cc-pVDZ

species name calculated experimental difference
NO2 Nitrogen dioxide 1.370 2.910 -1.541
CH2F2 Methane, difluoro- 2.582 3.200 -0.618
O2 Oxygen diatomic 1.284 1.562 -0.278
NO Nitric oxide 1.437 1.698 -0.261
CH3SCH3 Dimethyl sulfide 7.309 7.550 -0.241
Ar Argon atom 1.447 1.664 -0.218
CH3Cl Methyl chloride 4.246 4.416 -0.170
C3H6 Cyclopropane 5.475 5.640 -0.165
H2CO Formaldehyde 2.606 2.770 -0.164
CH3OCH3 Dimethyl ether 5.011 5.160 -0.149
O Oxygen atom 0.657 0.802 -0.145
H2S Hydrogen sulfide 3.487 3.631 -0.143
HCl Hydrogen chloride 2.375 2.515 -0.140
CH3CH2OH Ethanol 4.975 5.112 -0.137
F Fluorine atom 0.433 0.557 -0.124
H2O Water 1.378 1.501 -0.123
C Carbon atom 1.659 1.760 -0.101
C2H4 Ethylene 4.094 4.188 -0.093
N Nitrogen atom 1.008 1.100 -0.092
C2H2 Acetylene 3.397 3.487 -0.090
Ne Neon atom 0.295 0.381 -0.086
CH3F Methyl fluoride 2.494 2.540 -0.046
NH3 Ammonia 2.081 2.103 -0.022
N2O Nitrous oxide 2.980 2.998 -0.018
H2 Hydrogen diatomic 0.771 0.787 -0.016
CO Carbon monoxide 1.961 1.953 0.008
H Hydrogen atom 0.683 0.667 0.016
HCOOH Formic acid 3.339 3.319 0.019
N2 Nitrogen diatomic 1.733 1.710 0.022
CH4 Methane 2.487 2.448 0.039
C2H6 Ethane 4.272 4.226 0.046
CH3OH Methyl alcohol 3.144 3.081 0.064
CH3NH2 methyl amine 3.841 3.754 0.087
CO2 Carbon dioxide 2.638 2.507 0.131
C3H8 Propane 6.090 5.921 0.168
CH3COCH3 Acetone 6.279 6.096 0.183
CH3CHO Acetaldehyde 4.503 4.278 0.225
C6H5F Fluorobenzene 10.429 10.200 0.229
CH3CH2CH2CH3 Butane 7.923 7.688 0.235
CH3NHCH3 Dimethylamine 5.703 5.447 0.256
CH2CCH2 allene 6.025 5.690 0.335
N(CH3)3 Trimethylamine 7.649 7.076 0.573
SO2 Sulfur dioxide 4.055 3.219 0.837