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 |
Σ |
3902 |
3684 |
173.94 |
|
|
|
| 2 |
Σ |
2921 |
2758 |
15.43 |
|
|
|
| 3 |
Σ |
1864 |
1760 |
28.57 |
|
|
|
| 4 |
Π |
730 |
689 |
4.51 |
|
|
|
| 4 |
Π |
730 |
689 |
4.51 |
|
|
|
| 5 |
Π |
522 |
493 |
128.82 |
|
|
|
| 5 |
Π |
522 |
493 |
128.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5594.9 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5283.2 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.