pixelMolecular 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