Vibrational Frequencies calculated at CCSD/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2305 |
2150 |
0.00 |
|
|
|
| 2 |
Σg |
797 |
743 |
0.00 |
|
|
|
| 3 |
Σu |
2419 |
2256 |
3644.30 |
|
|
|
| 4 |
Σu |
1673 |
1561 |
101.52 |
|
|
|
| 5 |
Πg |
596 |
556 |
0.00 |
|
|
|
| 5 |
Πg |
596 |
556 |
0.00 |
|
|
|
| 6 |
Πu |
584 |
544 |
89.11 |
|
|
|
| 6 |
Πu |
584 |
544 |
89.11 |
|
|
|
| 7 |
Πu |
85 |
80 |
0.32 |
|
|
|
| 7 |
Πu |
85 |
80 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4862.1 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 4534.4 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.