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 |
A' |
1277 |
1215 |
133.86 |
|
|
|
| 2 |
A' |
734 |
698 |
66.49 |
|
|
|
| 3 |
A' |
634 |
603 |
204.99 |
|
|
|
| 4 |
A' |
345 |
328 |
67.08 |
|
|
|
| 5 |
A' |
204 |
194 |
2.07 |
|
|
|
| 6 |
A" |
129 |
123 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1661.3 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1580.4 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.