Vibrational Frequencies calculated at CISD/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1709 |
1709 |
0.00 |
|
|
|
| 2 |
A1 |
795 |
795 |
0.00 |
|
|
|
| 3 |
A1 |
420 |
420 |
0.00 |
|
|
|
| 4 |
B1 |
172 |
172 |
0.00 |
|
|
|
| 5 |
B2 |
2268 |
2268 |
1195.58 |
|
|
|
| 6 |
B2 |
1142 |
1142 |
615.07 |
|
|
|
| 7 |
B2 |
626 |
626 |
23.60 |
|
|
|
| 8 |
E |
1395 |
1395 |
306.59 |
|
|
|
| 8 |
E |
1395 |
1395 |
306.59 |
|
|
|
| 9 |
E |
718 |
718 |
29.84 |
|
|
|
| 9 |
E |
718 |
718 |
29.84 |
|
|
|
| 10 |
E |
600 |
600 |
1.91 |
|
|
|
| 10 |
E |
600 |
600 |
1.91 |
|
|
|
| 11 |
E |
105 |
105 |
0.02 |
|
|
|
| 11 |
E |
105 |
105 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6383.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6383.1 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.