Vibrational Frequencies calculated at MP2/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
1009 |
952 |
4.86 |
|
|
|
| 2 |
A |
657 |
619 |
39.15 |
|
|
|
| 3 |
A |
456 |
430 |
10.90 |
|
|
|
| 4 |
A |
209 |
197 |
0.03 |
|
|
|
| 5 |
B |
783 |
739 |
57.95 |
|
|
|
| 6 |
B |
566 |
533 |
25.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1839.9 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1735.0 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.