symmetry-smart chem-draw/coordinate-transformation program

Luis Torres

2020-10-03 03:32:17 UTC

the following relatively
Landolt-Bornstein Numerical Data and Functional Relationships in
Science and Technology, New Series (ed. A Encken): Group II, vol. 7 -
Structure Data of Free Polyatomic Molecules.

NB The editor given above is the editor of the entire series, not of
this particular volume: it may not be catalogued in a library under
the name of Encken.

Thanks; I'll look it up. BTW, are these standard QM or ctystallographic
point groups? I'm looking for the former.

I don't know what you mean by a standard QM point group. The point
groups in the above data set are simply the conventional point groups
of the molecules in question. They may or may not happen to be
crystallographic point groups, depending on whether or not
all symmetry elements in a given molecule are capable of existing in
a crystal (i.e. the point group will be a crystallographic point
group if the only proper or improper rotation axes in the molecule
are 1-, 2-, 3-, 4- or 6-fold axes; there may or may not be an
inversion centre and/or mirror plane(s) as well). If a particular
gas phase molecule does happen to have a crystallographic point
group (which many do), this does not mean that the compound will
some or all of the symmetry elements may be lost on crystallisation.
--
John Osborn
University of Bradford, UK.
To reply by email, replace "br" by "bradford" in my email address.

How did you guys do since then?