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' |
648 |
625 |
0.00 |
21.07 |
0.01 |
0.01 |
| 2 |
A1' |
591 |
570 |
0.00 |
4.75 |
0.74 |
0.85 |
| 3 |
A2" |
868 |
838 |
298.17 |
0.00 |
0.00 |
0.00 |
| 4 |
A2" |
448 |
433 |
66.09 |
0.00 |
0.00 |
0.00 |
| 5 |
E' |
876 |
846 |
220.59 |
1.67 |
0.75 |
0.86 |
| 5 |
E' |
876 |
846 |
220.59 |
1.67 |
0.75 |
0.86 |
| 6 |
E' |
411 |
397 |
60.52 |
2.04 |
0.75 |
0.86 |
| 6 |
E' |
411 |
397 |
60.52 |
2.04 |
0.75 |
0.86 |
| 7 |
E' |
140 |
135 |
0.27 |
0.85 |
0.75 |
0.86 |
| 7 |
E' |
140 |
135 |
0.27 |
0.85 |
0.75 |
0.86 |
| 8 |
E" |
391 |
377 |
0.00 |
3.50 |
0.75 |
0.86 |
| 8 |
E" |
391 |
377 |
0.00 |
3.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3095.3 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2987.8 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.