Vibrational Frequencies calculated at CCSD=FULL/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 |
A1 |
2907 |
2761 |
265.01 |
|
|
|
| 2 |
A1 |
1551 |
1473 |
126.39 |
|
|
|
| 3 |
A1 |
1237 |
1175 |
270.69 |
|
|
|
| 4 |
A1 |
491 |
466 |
35.85 |
|
|
|
| 5 |
E |
2923 |
2777 |
159.32 |
|
|
|
| 5 |
E |
2923 |
2777 |
159.32 |
|
|
|
| 6 |
E |
1551 |
1473 |
3.73 |
|
|
|
| 6 |
E |
1551 |
1473 |
3.73 |
|
|
|
| 7 |
E |
1215 |
1154 |
1.02 |
|
|
|
| 7 |
E |
1215 |
1154 |
1.02 |
|
|
|
| 8 |
E |
111 |
105 |
36.16 |
|
|
|
| 8 |
E |
111 |
105 |
36.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8892.5 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8446.1 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.