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 |
Σg |
2377 |
2377 |
0.00 |
|
|
|
2 |
Σg |
802 |
802 |
0.00 |
|
|
|
3 |
Σu |
2452 |
2452 |
4291.90 |
|
|
|
4 |
Σu |
1722 |
1722 |
90.83 |
|
|
|
5 |
Πg |
630 |
630 |
0.00 |
|
|
|
5 |
Πg |
630 |
630 |
0.00 |
|
|
|
6 |
Πu |
603 |
603 |
93.10 |
|
|
|
6 |
Πu |
603 |
603 |
93.10 |
|
|
|
7 |
Πu |
54i |
54i |
2.10 |
|
|
|
7 |
Πu |
54i |
54i |
2.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4854.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4854.6 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.