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' |
1875 |
1752 |
44.89 |
8.42 |
0.40 |
0.58 |
| 2 |
A' |
1391 |
1300 |
155.69 |
0.03 |
0.32 |
0.49 |
| 3 |
A' |
1263 |
1180 |
186.04 |
0.52 |
0.23 |
0.38 |
| 4 |
A' |
1093 |
1021 |
224.66 |
2.16 |
0.16 |
0.27 |
| 5 |
A' |
703 |
657 |
3.17 |
6.71 |
0.14 |
0.24 |
| 6 |
A' |
518 |
484 |
1.10 |
1.61 |
0.75 |
0.85 |
| 7 |
A' |
467 |
437 |
0.97 |
2.08 |
0.39 |
0.57 |
| 8 |
A' |
341 |
319 |
1.26 |
2.44 |
0.64 |
0.78 |
| 9 |
A' |
188 |
176 |
3.12 |
0.50 |
0.64 |
0.78 |
| 10 |
A" |
535 |
500 |
3.24 |
9.46 |
0.75 |
0.86 |
| 11 |
A" |
379 |
355 |
1.97 |
0.30 |
0.75 |
0.86 |
| 12 |
A" |
174 |
163 |
0.04 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4464.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4171.5 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.