Vibrational Frequencies calculated at QCISD/6-31+G**
| 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' |
1791 |
1693 |
205.69 |
|
|
|
| 2 |
A' |
958 |
906 |
6.74 |
|
|
|
| 3 |
A' |
789 |
746 |
48.78 |
|
|
|
| 4 |
A' |
468 |
443 |
142.41 |
|
|
|
| 5 |
A' |
290 |
275 |
0.04 |
|
|
|
| 6 |
A" |
347 |
328 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2321.4 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2194.6 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.