Vibrational Frequencies calculated at CCSD/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' |
794 |
747 |
329.87 |
|
|
|
| 2 |
A' |
740 |
697 |
53.95 |
|
|
|
| 3 |
A' |
428 |
402 |
6.56 |
|
|
|
| 4 |
A' |
345 |
325 |
11.48 |
|
|
|
| 5 |
A" |
753 |
709 |
151.25 |
|
|
|
| 6 |
A" |
275 |
259 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1667.3 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1569.3 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.