Vibrational Frequencies calculated at CCD/6-31+G**
| 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' |
1816 |
1711 |
229.24 |
|
|
|
| 2 |
A' |
884 |
833 |
163.07 |
|
|
|
| 3 |
A' |
692 |
652 |
348.04 |
|
|
|
| 4 |
A' |
432 |
407 |
18.41 |
|
|
|
| 5 |
A' |
246 |
232 |
0.01 |
|
|
|
| 6 |
A" |
178 |
168 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2124.2 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2001.6 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.