Vibrational Frequencies calculated at CCD/daug-cc-pVTZ
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 |
2283 |
2283 |
56.42 |
|
|
|
2 |
A1 |
962 |
962 |
268.39 |
|
|
|
3 |
A1 |
554 |
554 |
71.98 |
|
|
|
4 |
E |
2295 |
2295 |
99.70 |
|
|
|
4 |
E |
2295 |
2295 |
99.70 |
|
|
|
5 |
E |
970 |
970 |
61.60 |
|
|
|
5 |
E |
970 |
970 |
61.60 |
|
|
|
6 |
E |
670 |
670 |
25.55 |
|
|
|
6 |
E |
670 |
670 |
25.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5834.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5834.0 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.