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' |
3316 |
3098 |
1.42 |
91.56 |
0.25 |
0.40 |
| 2 |
A' |
661 |
617 |
14.55 |
4.24 |
0.57 |
0.73 |
| 3 |
A' |
523 |
489 |
13.62 |
8.72 |
0.04 |
0.08 |
| 4 |
A' |
195 |
182 |
0.03 |
3.14 |
0.48 |
0.65 |
| 5 |
A" |
1237 |
1156 |
64.05 |
3.09 |
0.75 |
0.86 |
| 6 |
A" |
781 |
730 |
123.12 |
1.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3356.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3135.9 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.