Supporting Information

Performance of ab initio and density functional methods for conformational equilibria of C_nH_2n+2 alkane isomers (n=2-8)

David Gruzman, Amir Karton, and Jan M.L. Martin*

Journal of Physical Chemistry A, in press (jp-2009-03640h, Walter Thiel issue)

DOI: http://dx.doi.org/10.1021/jp903640h

Structures of all conformers

Clicking on the links below will open new windows in which ball-and-stick renderings of the various conformer structures can be viewed and manipulated, and Cartesian coordinates (PW6B95/6-311G**) downloaded:

n-butane
n-pentane
n-hexane
n-heptane
n-octane
isopentane (a.k.a., 2-methylbutane)
isohexane (a.k.a., 2-methylpentane)
isoheptane (a.k.a., 2-methylhexane)
isooctane (a.k.a., 2,2,4-trimethylpentane, a.k.a. 100-Octane)
neoheptane
3methylpentane
biisopropyl (a.k.a., 2,3-dimethylbutane)

Additional data

MP2/cc-pVTZ optimized geometries for some conformer sets:
PW6B95/6-311G** vibrational frequencies for all conformers (plain text files):
- (linear alkanes)
- (branched alkanes)

For comments and questions, gershom@weizmann.ac.il

Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)

Journal of Physical Chemistry A, in press (jp-2009-03640h, Walter Thiel issue)

DOI: http://dx.doi.org/10.1021/jp903640h

Structures of all conformers

Additional data

Performance of ab initio and density functional methods for conformational equilibria of C_nH_2n+2 alkane isomers (n=2-8)