Vibrational Frequencies calculated at MP2/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1249 |
1187 |
555.10 |
0.44 |
0.42 |
0.59 |
2 |
A1 |
710 |
674 |
35.13 |
3.96 |
0.10 |
0.17 |
3 |
A1 |
436 |
415 |
8.57 |
1.55 |
0.58 |
0.73 |
4 |
B1 |
615 |
584 |
57.28 |
1.42 |
0.75 |
0.86 |
5 |
B2 |
1439 |
1367 |
353.63 |
0.02 |
0.75 |
0.86 |
6 |
B2 |
353 |
335 |
3.78 |
2.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2400.6 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2281.1 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.