Vibrational Frequencies calculated at MP4/6-31G*
| 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 |
2128 |
2079 |
|
|
|
|
| 2 |
Σg |
747 |
730 |
|
|
|
|
| 3 |
Σu |
2390 |
2335 |
|
|
|
|
| 4 |
Σu |
1527 |
1492 |
|
|
|
|
| 5 |
Πg |
547 |
534 |
|
|
|
|
| 5 |
Πg |
547 |
534 |
|
|
|
|
| 6 |
Πu |
521 |
509 |
|
|
|
|
| 6 |
Πu |
521 |
509 |
|
|
|
|
| 7 |
Πu |
101 |
98 |
|
|
|
|
| 7 |
Πu |
101 |
98 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4564.6 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 4459.1 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.