Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
1132 |
1068 |
17.41 |
41.08 |
0.75 |
0.85 |
| 2 |
A' |
679 |
641 |
10.92 |
10.21 |
0.35 |
0.51 |
| 3 |
A' |
371 |
350 |
11.96 |
9.88 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1091.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1029.2 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.