Vibrational Frequencies calculated at CCD/cc-pV(T+d)Z
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
856 |
815 |
80.69 |
|
|
|
| 2 |
A1 |
420 |
400 |
68.52 |
|
|
|
| 3 |
E |
989 |
942 |
191.68 |
|
|
|
| 3 |
E |
989 |
942 |
191.68 |
|
|
|
| 4 |
E |
298 |
284 |
11.96 |
|
|
|
| 4 |
E |
298 |
284 |
11.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1925.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1833.6 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.