Vibrational Frequencies calculated at MP2/SDD
| 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' |
415 |
401 |
0.00 |
12.29 |
0.14 |
0.24 |
| 2 |
A2" |
432 |
417 |
14.19 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
867 |
837 |
392.89 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
867 |
837 |
392.89 |
0.00 |
0.75 |
0.86 |
| 4 |
E' |
245 |
236 |
2.08 |
5.83 |
0.75 |
0.86 |
| 4 |
E' |
245 |
236 |
2.08 |
5.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1535.6 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1482.3 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.