Vibrational Frequencies calculated at MP2/3-21G
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 |
267 |
255 |
0.80 |
15.03 |
0.07 |
0.14 |
2 |
A1 |
231 |
221 |
3.00 |
0.89 |
0.54 |
0.70 |
3 |
E |
785 |
749 |
124.48 |
0.93 |
0.75 |
0.86 |
3 |
E |
785 |
749 |
124.48 |
0.93 |
0.75 |
0.86 |
4 |
E |
157 |
150 |
0.06 |
4.95 |
0.75 |
0.86 |
4 |
E |
157 |
150 |
0.06 |
4.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1190.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1136.3 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.