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' |
1807 |
1730 |
211.94 |
|
|
|
| 2 |
A' |
919 |
879 |
31.91 |
|
|
|
| 3 |
A' |
697 |
667 |
27.88 |
|
|
|
| 4 |
A' |
592 |
566 |
198.94 |
|
|
|
| 5 |
A' |
282 |
270 |
0.03 |
|
|
|
| 6 |
A" |
344 |
329 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2320.6 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2220.8 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.