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 |
1857 |
1773 |
227.20 |
|
|
|
2 |
A1 |
1123 |
1072 |
137.31 |
|
|
|
3 |
A1 |
761 |
726 |
86.01 |
|
|
|
4 |
A1 |
667 |
637 |
118.67 |
|
|
|
5 |
B1 |
702 |
670 |
36.74 |
|
|
|
6 |
B1 |
281 |
268 |
81.04 |
|
|
|
7 |
B2 |
1180 |
1127 |
199.88 |
|
|
|
8 |
B2 |
593 |
566 |
59.21 |
|
|
|
9 |
B2 |
505 |
482 |
51.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3834.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3660.7 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.