Vibrational Frequencies calculated at CCSD/Def2TZVPP
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 |
2288 |
2288 |
55.46 |
|
|
|
2 |
A1 |
974 |
974 |
278.50 |
|
|
|
3 |
A1 |
560 |
560 |
72.60 |
|
|
|
4 |
E |
2297 |
2297 |
106.76 |
|
|
|
4 |
E |
2297 |
2297 |
106.76 |
|
|
|
5 |
E |
978 |
978 |
66.12 |
|
|
|
5 |
E |
978 |
978 |
66.12 |
|
|
|
6 |
E |
677 |
677 |
28.39 |
|
|
|
6 |
E |
677 |
677 |
28.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5861.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5861.6 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.