A simple symmetric top molecule
file can be generated from
File,
New, Symmetric Top This initializes the program for a
parallel band of a molecule of
C3v symmetry with a
band origin of 1500 cm
-1and with rotational constants
in both states of
A = 5
cm
-1,
B = 0.5
cm
-1 . To adjust the constants (and set the type of
vibronic transition)
use
select
View, Constants.
Most constants and settings can be left unchanged at their default
values (and indeed should be unless you need a specific effect)
but the ones that must normally be changed are adjusted as
follows: