Vibrational Frequencies calculated at MP3=FULL/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3087 |
3087 |
25.53 |
|
|
|
| 2 |
A1 |
1547 |
1547 |
4.02 |
|
|
|
| 3 |
A1 |
1128 |
1128 |
99.25 |
|
|
|
| 4 |
E |
3180 |
3180 |
41.66 |
|
|
|
| 4 |
E |
3180 |
3180 |
41.66 |
|
|
|
| 5 |
E |
1541 |
1541 |
4.15 |
|
|
|
| 5 |
E |
1541 |
1541 |
4.15 |
|
|
|
| 6 |
E |
1234 |
1234 |
1.21 |
|
|
|
| 6 |
E |
1234 |
1234 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8836.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8836.4 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.