Vibrational Frequencies calculated at CCD/TZVP
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 |
834 |
790 |
88.95 |
|
|
|
2 |
A1 |
402 |
381 |
76.07 |
|
|
|
3 |
E |
957 |
908 |
219.02 |
|
|
|
3 |
E |
957 |
908 |
219.01 |
|
|
|
4 |
E |
278 |
264 |
14.94 |
|
|
|
4 |
E |
278 |
264 |
14.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1853.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1757.4 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.