Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
1772 |
1729 |
506.84 |
2089.78 |
0.37 |
0.54 |
| 2 |
A' |
825 |
805 |
163.87 |
230.86 |
0.45 |
0.62 |
| 3 |
A' |
509 |
496 |
5.37 |
59.91 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1552.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1515.1 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.