Vibrational Frequencies calculated at MP4=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3186 |
3118 |
|
|
|
|
| 2 |
A' |
3059 |
2994 |
|
|
|
|
| 3 |
A' |
2073 |
2029 |
|
|
|
|
| 4 |
A' |
1620 |
1585 |
|
|
|
|
| 5 |
A' |
1484 |
1453 |
|
|
|
|
| 6 |
A' |
1236 |
1210 |
|
|
|
|
| 7 |
A' |
828 |
810 |
|
|
|
|
| 8 |
A' |
593 |
581 |
|
|
|
|
| 9 |
A' |
249 |
243 |
|
|
|
|
| 10 |
A" |
1078 |
1055 |
|
|
|
|
| 11 |
A" |
777 |
760 |
|
|
|
|
| 12 |
A" |
370 |
362 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8275.4 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8100.0 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.