Vibrational Frequencies calculated at MP2/CEP-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' |
1798 |
1738 |
471.41 |
1972.65 |
0.36 |
0.52 |
| 2 |
A' |
832 |
804 |
179.78 |
180.77 |
0.55 |
0.71 |
| 3 |
A' |
500 |
483 |
5.02 |
104.74 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1565.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1512.3 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.