Vibrational Frequencies calculated at QCISD/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 |
3524 |
3356 |
72.66 |
|
|
|
| 2 |
Σ |
2334 |
2222 |
76.85 |
|
|
|
| 3 |
Σ |
1072 |
1021 |
68.29 |
|
|
|
| 4 |
Π |
580 |
553 |
41.98 |
|
|
|
| 4 |
Π |
580 |
553 |
41.98 |
|
|
|
| 5 |
Π |
343 |
327 |
7.69 |
|
|
|
| 5 |
Π |
343 |
327 |
7.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4388.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4179.0 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.