Vibrational Frequencies calculated at MP2=FULL/6-31G
| 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' |
1693 |
1608 |
407.64 |
463.78 |
0.41 |
0.58 |
| 2 |
A' |
836 |
794 |
109.88 |
61.16 |
0.40 |
0.57 |
| 3 |
A' |
513 |
488 |
2.48 |
108.85 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1520.7 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1444.8 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.