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 |
A' |
1183 |
1125 |
165.01 |
0.77 |
0.65 |
0.79 |
2 |
A' |
588 |
559 |
17.73 |
14.13 |
0.08 |
0.15 |
3 |
A' |
452 |
430 |
2.67 |
2.85 |
0.51 |
0.68 |
4 |
A' |
292 |
278 |
0.29 |
5.15 |
0.61 |
0.76 |
5 |
A" |
868 |
825 |
314.99 |
1.70 |
0.75 |
0.86 |
6 |
A" |
363 |
345 |
0.40 |
3.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1872.4 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1781.2 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.