Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
3780 |
3596 |
176.37 |
|
|
|
| 2 |
Σ |
2957 |
2813 |
2.85 |
|
|
|
| 3 |
Σ |
1767 |
1681 |
0.82 |
|
|
|
| 4 |
Π |
753 |
716 |
2.24 |
|
|
|
| 4 |
Π |
753 |
716 |
2.24 |
|
|
|
| 5 |
Π |
559 |
532 |
143.56 |
|
|
|
| 5 |
Π |
559 |
532 |
143.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5563.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5292.8 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.