Vibrational Frequencies calculated at MP3/daug-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 |
2320 |
2320 |
0.00 |
|
|
|
| 2 |
Σg |
791 |
791 |
0.00 |
|
|
|
| 3 |
Σu |
2406 |
2406 |
4581.03 |
|
|
|
| 4 |
Σu |
1688 |
1688 |
131.84 |
|
|
|
| 5 |
Πg |
615 |
615 |
0.00 |
|
|
|
| 5 |
Πg |
615 |
615 |
0.00 |
|
|
|
| 6 |
Πu |
548 |
548 |
52.53 |
|
|
|
| 6 |
Πu |
548 |
548 |
52.53 |
|
|
|
| 7 |
Πu |
123i |
123i |
1.16 |
|
|
|
| 7 |
Πu |
123i |
123i |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4642.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4642.8 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.