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 |
A1 |
1063 |
1003 |
4.81 |
0.00 |
0.33 |
0.50 |
2 |
A1 |
441 |
416 |
60.22 |
0.00 |
0.33 |
0.50 |
3 |
B2 |
7604 |
7170 |
0.00 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4554.0 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4294.4 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.