Vibrational Frequencies calculated at CCSD/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
854 |
806 |
72.32 |
|
|
|
2 |
A1 |
413 |
390 |
71.36 |
|
|
|
3 |
E |
998 |
943 |
172.93 |
|
|
|
3 |
E |
998 |
943 |
172.93 |
|
|
|
4 |
E |
290 |
274 |
12.98 |
|
|
|
4 |
E |
290 |
274 |
12.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1921.3 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1814.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.