Vibrational Frequencies calculated at MP4/cc-pVTZ
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 |
3472 |
3365 |
|
|
|
|
2 |
Σ |
2074 |
2010 |
|
|
|
|
3 |
Σ |
604 |
586 |
|
|
|
|
4 |
Π |
604 |
585 |
|
|
|
|
4 |
Π |
604 |
585 |
|
|
|
|
5 |
Π |
296 |
287 |
|
|
|
|
5 |
Π |
296 |
287 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3974.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3852.4 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.