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 |
2549 |
2384 |
0.00 |
|
|
|
| 2 |
Σg |
890 |
832 |
0.00 |
|
|
|
| 3 |
Σu |
2358 |
2205 |
0.49 |
|
|
|
| 4 |
Πg |
491 |
459 |
0.00 |
|
|
|
| 4 |
Πg |
491 |
459 |
0.00 |
|
|
|
| 5 |
Πu |
240 |
225 |
19.02 |
|
|
|
| 5 |
Πu |
240 |
225 |
19.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3629.2 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3394.0 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.