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' |
840 |
802 |
105.86 |
|
|
|
| 2 |
A' |
588 |
562 |
18.20 |
|
|
|
| 3 |
A' |
367 |
350 |
23.20 |
|
|
|
| 4 |
A' |
217 |
207 |
14.44 |
|
|
|
| 5 |
A" |
709 |
677 |
497.32 |
|
|
|
| 6 |
A" |
460 |
440 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1590.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1519.0 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.