Vibrational Frequencies calculated at MP2=FULL/6-311G**
| 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' |
2736 |
2595 |
126.18 |
286.70 |
0.48 |
0.65 |
| 2 |
A' |
1958 |
1857 |
73.18 |
138.92 |
0.74 |
0.85 |
| 3 |
A' |
1133 |
1075 |
49.84 |
6.63 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 2913.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2763.4 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.