A simple asymmetric top molecule file can be generated from
File, New, Asymmetric Top
This initializes the program for a molecule of
C2v symmetry with a
band origin
of 2000
cm
-1and with rotational constants in both states of
A = 9 cm
-1,
B = 1.2 cm
-1 and
C = 1
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: