Molecular Geometries| Molecular Geometries |
The following molecular geometries and properties were optimized at the MP2/aug-cc-pVDZ
level of theory and most can be found in:
N.
I. Hammer, K. Diri, K. D. Jordan, C. Desfrançois, and R. N. Compton, "Dipole-Bound Anions of Carbonyl, Nitrile, and Sulfoxide Containing
Molecules," Journal Of Chemical Physics, 119, 3650 (2003).
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* denotes that a frequency calculation was performed to insure a real minimum in
potential energy.
| Molecule | Formula | MP2 Energy (hartrees) |
Dipole Moment (Debye) |
Polarizabilty (10-24 cm3) |
Structure |
| Acetaldehyde.pdb | CH3CHO | -153.4183187* | 2.81 | 4.50 |  |
| Propanal.pdb (cis) |
CH3CH2CHO | -192.6063829* | 2.68 | 6.24 |  |
| Propanal.pdb (trans) |
CH3COCH3 | -192.6048469* | 2.91 | 6.29 |  |
| Acetone.pdb | CH3COCH3 | -192.6160805* | 2.99 | 6.28 |  |
| Cyclobutanone.pdb | C4H6O | -230.5804871* | 2.93 | 7.51 |  |
| 2-Methylpropanal.pdb (gauche) | (CH3)2CHCHO | -231.7962581* | 2.76 | 8.04 |  |
| 2-Methylpropanal.pdb (trans) |
(CH3)2CHCHO | -231.7954926* | 2.91 | 8.09 |  |
| Butanal.pdb (cis/gauche) |
CH3CH2CH2CHO | -231.7937457* | 2.57 | 8.15 |  |
| Butanal.pdb (cis/trans) |
CH3CH2CH2CHO | -231.7927098* | 2.97 | 8.15 |  |
| 2-Butanone.pdb | CH3CH2COCH3 | -231.8043765* | 2.83 | 8.03 |  |
| Cyclopentanone.pdb | C5H8O | -269.8029800* | 3.13 | 9.08 |  |
| Pivalaldehyde.pdb | (CH3)3CCHO | -270.9898597* | 2.74 | 9.84 |  |
| 2-Ethylbutanal.pdb | (CH3CH2)2CHCHO | -310.1708588* | 2.62 | 11.56 |  |
| 2-Methylcyclopentanone.pdb (axial -CH3) | C6H10O | -308.9937635* | 2.99 | 10.81 |  |
| 2-Methylcyclopentanone.pdb (equatorial) | C6H10O | -308.9950234* | 2.97 | 10.87 |  |
| 3-Methylcyclopentanone.pdb (axial) | C6H10O | -308.9939879* | 3.17 | 10.82 |  |
| 3-Methylcyclopentanone.pdb (equatorial) | C6H10O | -308.9948183* | 3.17 | 10.96 |
 |
| Cyclohexanone.pdb | C6H10O | -308.9977931* | 3.29 | 10.83 |  |
| 2-Methylcyclohexanone.pdb (axial) |
C7H12O | -348.1874630* | 3.21 | 12.56 |  |
| 2-Methylcyclohexanone.pdb (equatorial) |
C7H12O | 348.1901761* | 3.09 | 12.51 |  |
| 3-Methylcyclohexanone.pdb (axial) |
C7H12O | -348.1889361* | 3.24 | 12.53 |  |
| 3-Methylcyclohexanone.pdb (equatorial) |
C7H12O | -348.1902527* | 3.26 | 12.13 |  |
| 4-Methylcyclohexanone.pdb (axial) |
C7H12O | -348.1875864* | 3.35 | 12.57 |  |
| 4-Methylcyclohexanone.pdb (equatorial) |
C7H12O | -348.1898447* | 3.31 | 12.71 |  |
| Acetonitrile.pdb | CH3CN | -132.3835491* | 3.92 | 4.36 |  |
| Propanenitrile.pdb | CH3CH2CN | -171.5705984* | 4.03 | 6.19 |  |
| 2-Methylpropanenitrile.pdb | (CH3)2CHCN | -210.7610087* | 4.04 | 8.01 |  |
| Butanenitrile.pdb | CH3(CH2)2CN | -210.7587459* | 4.15 | 8.06 |  |
| Butanenitrile.pdb (gauche) |
CH3(CH2)2CN | -210.7593278* | 3.99 | 7.94 |  |
| 2,2-Dimethylpropanenitrile.pdb | (CH3)3CCN | -249.9544282* | 4.02 | 9.80 |  |
| 2-Methylbutanenitrile.pdb | CH3CH2CHCH3CN | -249.9486492* | 4.15 | 9.81 |  |
| 2-Methylbutanenitrile.pdb (gauche) |
CH3CH2CHCH3CN | -249.9501225* | 3.99 | 9.88 |  |
| 3-Methylbutanenitrile.pdb | (CH3)2CHCH2CN | -249.9511940* | 4.04 | 9.82 |  |
| 3-Methylbutanenitrile.pdb (gauche) |
(CH3)2CHCH2CN | -249.9509027* | 3.98 | 9.71 |  |
| Pentanenitrile.pdb | CH3(CH2)3CN | -249.9466576* | 4.26 | 9.92 |  |
| Pentanenitrile.pdb (gauche) |
CH3(CH2)3CN | -249.9472780* | 3.95 | 9.80 |  |
| Dimethyl Sulfoxide.pdb | CH3SOCH3 | -552.2405912* | 4.38 | 8.10 |  |
| Methyl Ethyl Sulfoxide.pdb | CH3SOCH2CH3 | -591.4310354* | 4.24 | 9.93 |  |
| Tetramethylene Sulfoxide.pdb | C4H8OS | -629.4357334* | 4.52 | 10.77 |  |
| Glycol Sulfite.pdb | C2H4O3S | -701.1793866* | 3.39 | 8.33 |  |
| Vinylene Carbonate.pdb | C3O3H2 | -340.3532507* | 4.59 | 6.55 |  |
| Ethylene Carbonate.pdb | C3O3H4 | -341.5684670* | 5.39 | 6.80 |  |
| Succinonitrile.pdb (anti) |
C2H4(CN)2 | -263.5849809* | 0.00 | 8.24 |  |
| Succinonitrile.pdb (gauche) |
C2H4(CN)2 | -263.5837450* | 5.70 | 8.09 |  |