Vibrational Frequencies calculated at MP2/3-21G
| 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 |
1856 |
1772 |
227.36 |
|
|
|
| 2 |
A1 |
1123 |
1072 |
137.50 |
|
|
|
| 3 |
A1 |
761 |
726 |
86.13 |
|
|
|
| 4 |
A1 |
668 |
637 |
118.50 |
|
|
|
| 5 |
B1 |
702 |
670 |
36.82 |
|
|
|
| 6 |
B1 |
281 |
268 |
81.09 |
|
|
|
| 7 |
B2 |
1180 |
1126 |
200.11 |
|
|
|
| 8 |
B2 |
593 |
566 |
59.36 |
|
|
|
| 9 |
B2 |
505 |
482 |
51.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3833.2 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3658.7 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.