Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
1785 |
1692 |
321.59 |
|
|
|
| 2 |
A1 |
823 |
780 |
29.41 |
|
|
|
| 3 |
A1 |
800 |
759 |
91.48 |
|
|
|
| 4 |
A1 |
530 |
503 |
86.59 |
|
|
|
| 5 |
B1 |
735 |
696 |
17.66 |
|
|
|
| 6 |
B1 |
166 |
157 |
50.10 |
|
|
|
| 7 |
B2 |
886 |
840 |
342.02 |
|
|
|
| 8 |
B2 |
636 |
603 |
63.79 |
|
|
|
| 9 |
B2 |
528 |
500 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3443.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3264.8 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.