Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
1417 |
1344 |
339.71 |
5.46 |
0.61 |
0.76 |
| 2 |
A' |
534 |
506 |
80.85 |
3.50 |
0.22 |
0.36 |
| 3 |
A' |
293 |
277 |
62.55 |
13.72 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1121.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1063.6 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.