Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
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 |
882 |
844 |
7.06 |
|
|
|
2 |
A |
714 |
684 |
1.24 |
|
|
|
3 |
A |
354 |
339 |
0.46 |
|
|
|
4 |
A |
116 |
111 |
0.35 |
|
|
|
5 |
B |
734 |
703 |
5.61 |
|
|
|
6 |
B |
474 |
453 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1637.6 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1567.2 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.