Vibrational Frequencies calculated at MP3/TZVP
| 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 |
2375 |
2221 |
0.00 |
|
|
|
| 2 |
Σg |
808 |
756 |
0.00 |
|
|
|
| 3 |
Σu |
2444 |
2285 |
4691.01 |
|
|
|
| 4 |
Σu |
1728 |
1616 |
113.77 |
|
|
|
| 5 |
Πg |
604 |
565 |
0.00 |
|
|
|
| 5 |
Πg |
604 |
565 |
0.00 |
|
|
|
| 6 |
Πu |
513 |
479 |
92.35 |
|
|
|
| 6 |
Πu |
513 |
479 |
92.35 |
|
|
|
| 7 |
Πu |
181i |
169i |
8.42 |
|
|
|
| 7 |
Πu |
181i |
169i |
8.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4613.2 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4314.3 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.