Vibrational Frequencies calculated at CCSD=FULL/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 |
422 |
400 |
24.08 |
|
|
|
| 2 |
A1 |
201 |
191 |
4.24 |
|
|
|
| 3 |
E |
403 |
382 |
95.86 |
|
|
|
| 3 |
E |
403 |
382 |
95.86 |
|
|
|
| 4 |
E |
158 |
150 |
1.09 |
|
|
|
| 4 |
E |
158 |
150 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 872.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 826.9 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.