Vibrational Frequencies calculated at CCD/6-31G
| 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' |
652 |
625 |
121.80 |
|
|
|
| 2 |
A' |
569 |
545 |
95.56 |
|
|
|
| 3 |
A' |
290 |
278 |
13.67 |
|
|
|
| 4 |
A' |
245 |
235 |
10.94 |
|
|
|
| 5 |
A" |
637 |
611 |
57.09 |
|
|
|
| 6 |
A" |
199 |
191 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1295.2 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1242.8 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.