Vibrational Frequencies calculated at CCD/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 |
2406 |
2406 |
69.11 |
|
|
|
| 2 |
A1 |
877 |
877 |
86.49 |
|
|
|
| 3 |
A1 |
429 |
429 |
76.61 |
|
|
|
| 4 |
E |
1026 |
1026 |
270.11 |
|
|
|
| 4 |
E |
1026 |
1026 |
270.11 |
|
|
|
| 5 |
E |
863 |
863 |
27.61 |
|
|
|
| 5 |
E |
863 |
863 |
27.61 |
|
|
|
| 6 |
E |
309 |
309 |
13.21 |
|
|
|
| 6 |
E |
309 |
309 |
13.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4054.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4054.5 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.