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' |
3055 |
2855 |
132.10 |
173.28 |
0.33 |
0.50 |
| 2 |
A' |
1585 |
1481 |
25.41 |
12.96 |
0.63 |
0.77 |
| 3 |
A' |
1489 |
1391 |
13.14 |
9.95 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3064.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2863.4 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.