Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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 |
3884 |
3699 |
216.71 |
|
|
|
| 2 |
Σ |
2915 |
2777 |
7.42 |
|
|
|
| 3 |
Σ |
1793 |
1708 |
14.08 |
|
|
|
| 4 |
Π |
723 |
689 |
4.44 |
|
|
|
| 4 |
Π |
723 |
689 |
4.44 |
|
|
|
| 5 |
Π |
454 |
433 |
100.97 |
|
|
|
| 5 |
Π |
454 |
433 |
100.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5473.6 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5213.6 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.