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' |
599 |
579 |
0.00 |
16.81 |
0.07 |
0.14 |
| 2 |
A2" |
199 |
192 |
92.41 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
689 |
665 |
86.30 |
2.87 |
0.75 |
0.86 |
| 3 |
E' |
689 |
665 |
86.30 |
2.87 |
0.75 |
0.86 |
| 4 |
E' |
193 |
186 |
42.72 |
1.97 |
0.75 |
0.86 |
| 4 |
E' |
193 |
186 |
42.72 |
1.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1281.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1236.6 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.