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 |
3583 |
3583 |
2.26 |
|
|
|
2 |
A1 |
1608 |
1608 |
21.50 |
|
|
|
3 |
A1 |
843 |
843 |
122.78 |
|
|
|
4 |
B1 |
429 |
429 |
138.06 |
|
|
|
5 |
B2 |
3647 |
3647 |
3.55 |
|
|
|
6 |
B2 |
391 |
391 |
121.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5250.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5250.1 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.