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' |
1711 |
1631 |
357.65 |
84.64 |
0.21 |
0.35 |
| 2 |
A' |
940 |
896 |
18.67 |
14.22 |
0.12 |
0.22 |
| 3 |
A' |
528 |
503 |
1.42 |
219.60 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1589.6 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1514.5 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.