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 |
1788 |
1726 |
362.91 |
7.41 |
0.35 |
0.52 |
2 |
A1 |
819 |
790 |
67.25 |
9.97 |
0.11 |
0.20 |
3 |
A1 |
497 |
479 |
11.31 |
2.99 |
0.75 |
0.86 |
4 |
B1 |
662 |
639 |
43.87 |
0.43 |
0.75 |
0.86 |
5 |
B2 |
1028 |
992 |
423.18 |
1.60 |
0.75 |
0.86 |
6 |
B2 |
538 |
519 |
8.54 |
5.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2666.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2573.5 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.