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 |
1 |
A1 |
3507 |
3507 |
14.92 |
|
|
|
2 |
A1 |
1411 |
1411 |
100.79 |
|
|
|
3 |
A1 |
572 |
572 |
18.27 |
|
|
|
4 |
E |
3634 |
3634 |
56.53 |
|
|
|
4 |
E |
3634 |
3634 |
56.53 |
|
|
|
5 |
E |
1765 |
1765 |
54.55 |
|
|
|
5 |
E |
1765 |
1765 |
54.55 |
|
|
|
6 |
E |
853 |
853 |
53.80 |
|
|
|
6 |
E |
853 |
853 |
53.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8995.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8995.9 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.