Vibrational Frequencies calculated at MP4/6-31G*
| 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 |
2219 |
2168 |
|
|
|
|
| 2 |
Σ |
1792 |
1751 |
|
|
|
|
| 3 |
Σ |
909 |
888 |
|
|
|
|
| 4 |
Π |
553 |
541 |
|
|
|
|
| 4 |
Π |
553 |
541 |
|
|
|
|
| 5 |
Π |
167 |
163 |
|
|
|
|
| 5 |
Π |
167 |
163 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3180.5 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 3107.0 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.