Vibrational Frequencies calculated at MP3=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' |
3182 |
3182 |
6.88 |
|
|
|
| 2 |
A' |
1575 |
1575 |
8.52 |
|
|
|
| 3 |
A' |
1181 |
1181 |
57.24 |
|
|
|
| 4 |
A' |
623 |
623 |
35.13 |
|
|
|
| 5 |
A" |
3326 |
3326 |
24.79 |
|
|
|
| 6 |
A" |
1198 |
1198 |
7.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5542.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5542.4 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.