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 |
A1 |
1764 |
1648 |
8.73 |
18.84 |
0.08 |
0.16 |
| 2 |
A1 |
843 |
788 |
134.40 |
35.59 |
0.36 |
0.53 |
| 3 |
B2 |
183 |
171 |
121.07 |
10.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1395.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1303.8 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.