Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
1778 |
1684 |
269.11 |
|
|
|
| 2 |
A' |
832 |
788 |
112.28 |
|
|
|
| 3 |
A' |
571 |
541 |
261.45 |
|
|
|
| 4 |
A' |
345 |
326 |
148.79 |
|
|
|
| 5 |
A' |
227 |
215 |
0.13 |
|
|
|
| 6 |
A" |
167 |
158 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1959.8 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1856.2 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.