Vibrational Frequencies calculated at MP4=FULL/aug-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 |
Σg |
2225 |
2170 |
|
|
|
|
| 2 |
Σg |
837 |
816 |
|
|
|
|
| 3 |
Σu |
2025 |
1975 |
|
|
|
|
| 4 |
Πg |
495 |
483 |
|
|
|
|
| 4 |
Πg |
495 |
483 |
|
|
|
|
| 5 |
Πu |
229 |
224 |
|
|
|
|
| 5 |
Πu |
229 |
224 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3268.1 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 3187.1 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.