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 |
3504 |
3504 |
2.39 |
|
|
|
2 |
A1 |
1856 |
1856 |
1.07 |
|
|
|
3 |
A1 |
1140 |
1140 |
7.32 |
|
|
|
4 |
A1 |
920 |
920 |
38.66 |
|
|
|
5 |
A2 |
545 |
545 |
0.00 |
|
|
|
6 |
B1 |
513 |
513 |
78.54 |
|
|
|
7 |
B2 |
3433 |
3433 |
37.32 |
|
|
|
8 |
B2 |
985 |
985 |
6.59 |
|
|
|
9 |
B2 |
366 |
366 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6630.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6630.6 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.