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 |
3554 |
3346 |
75.16 |
|
|
|
2 |
Σ |
2334 |
2197 |
79.15 |
|
|
|
3 |
Σ |
1072 |
1009 |
68.02 |
|
|
|
4 |
Π |
586 |
552 |
38.89 |
|
|
|
4 |
Π |
586 |
552 |
38.89 |
|
|
|
5 |
Π |
345 |
325 |
7.18 |
|
|
|
5 |
Π |
345 |
325 |
7.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4410.5 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4152.0 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.