Dear all,

In the CASTEP result file(image #1), some of the IR intensity values are not correspond to that of values printed by the "Vibrational analysis" tool.
According to the result file, the intensity values of 4097 cm^-1 was almost the same in considered of the unit difference(km/mol & (D/A)^2/amu).

However, the intensity value in 45 cm^-1 frequency was calculated as 0 in the CASTEP, while 169.85 km/mol printed in the "Vibrational analysis" tool.

On the other hand, in the DMol3 result(image #2), the values matched with the "Vibrational analysis" tool.

(You don't need to care about the red box.)

It would be grateful if someone let me know why these difference occurs.

Thank you

Best,

Rakhoon Choi