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 |
A |
3904 |
3904 |
52.76 |
|
|
|
2 |
A |
2609 |
2609 |
35.46 |
|
|
|
3 |
A |
1290 |
1290 |
48.19 |
|
|
|
4 |
A |
1049 |
1049 |
4.93 |
|
|
|
5 |
A |
778 |
778 |
44.67 |
|
|
|
6 |
A |
520 |
520 |
122.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5075.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5075.3 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.