Vibrational Frequencies calculated at MP3=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 |
|
A' |
3337 |
3337 |
1.17 |
|
|
|
|
A' |
643 |
643 |
11.98 |
|
|
|
|
A' |
498 |
498 |
15.58 |
|
|
|
|
A' |
193 |
193 |
0.05 |
|
|
|
|
A" |
1239 |
1239 |
66.61 |
|
|
|
|
A" |
780 |
780 |
103.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3344.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3344.5 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.