Vibrational Frequencies calculated at CISD/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 |
A |
3304 |
3304 |
6.96 |
|
|
|
| 2 |
A |
1376 |
1376 |
69.74 |
|
|
|
| 3 |
A |
1250 |
1250 |
190.42 |
|
|
|
| 4 |
A |
897 |
897 |
56.70 |
|
|
|
| 5 |
A |
785 |
785 |
24.95 |
|
|
|
| 6 |
A |
427 |
427 |
1.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4019.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4019.2 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.