Posted by Jellby on November 05, 2008 at 09:56:56:
In Reply to: normal modes of casscf frequency analysis is in which coordinate system? posted by wang huan on November 05, 2008 at 07:57:03:
Could it be that the Gaussian results refer to a different orientation of the molecule? Check the Gaussian output to see whether the "Standard orientation" differs from the "Input orientation" or whatever.