Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
1788 |
1722 |
360.73 |
7.34 |
0.35 |
0.52 |
| 2 |
A1 |
819 |
789 |
67.01 |
9.95 |
0.11 |
0.20 |
| 3 |
A1 |
497 |
479 |
11.34 |
3.00 |
0.75 |
0.86 |
| 4 |
B1 |
663 |
638 |
43.94 |
0.44 |
0.75 |
0.86 |
| 5 |
B2 |
1029 |
991 |
422.16 |
1.61 |
0.75 |
0.86 |
| 6 |
B2 |
538 |
518 |
8.65 |
5.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2666.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2568.2 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.