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' |
3196 |
3027 |
14.49 |
|
|
|
| 2 |
A' |
1525 |
1445 |
6.57 |
|
|
|
| 3 |
A' |
1203 |
1139 |
116.91 |
|
|
|
| 4 |
A' |
725 |
687 |
34.80 |
|
|
|
| 5 |
A" |
3356 |
3179 |
15.62 |
|
|
|
| 6 |
A" |
1215 |
1151 |
8.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5610.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5313.2 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.