Vibrational Frequencies calculated at CCD/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' |
1996 |
1906 |
402.63 |
|
|
|
2 |
A' |
1169 |
1117 |
454.49 |
|
|
|
3 |
A' |
794 |
758 |
91.29 |
|
|
|
4 |
A' |
519 |
496 |
0.77 |
|
|
|
5 |
A' |
423 |
404 |
1.06 |
|
|
|
6 |
A" |
689 |
658 |
22.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2794.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2669.4 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.