Vibrational Frequencies calculated at MP4=FULL/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 |
2134 |
2052 |
|
|
|
|
| 2 |
Σg |
749 |
720 |
|
|
|
|
| 3 |
Σu |
2396 |
2304 |
|
|
|
|
| 4 |
Σu |
1532 |
1473 |
|
|
|
|
| 5 |
Πg |
555 |
534 |
|
|
|
|
| 5 |
Πg |
555 |
534 |
|
|
|
|
| 6 |
Πu |
547 |
526 |
|
|
|
|
| 6 |
Πu |
547 |
526 |
|
|
|
|
| 7 |
Πu |
116 |
111 |
|
|
|
|
| 7 |
Πu |
116 |
111 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4623.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 4445.8 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.