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 |
647 |
625 |
79.73 |
2.79 |
0.29 |
0.44 |
2 |
A1 |
315 |
304 |
0.01 |
13.33 |
0.12 |
0.21 |
3 |
A1 |
198 |
191 |
0.11 |
9.77 |
0.38 |
0.55 |
4 |
A1 |
116 |
112 |
0.28 |
7.48 |
0.71 |
0.83 |
5 |
A2 |
154 |
148 |
0.00 |
6.26 |
0.75 |
0.86 |
6 |
B1 |
621 |
600 |
93.52 |
0.36 |
0.75 |
0.86 |
7 |
B1 |
188 |
182 |
0.25 |
7.98 |
0.75 |
0.86 |
8 |
B2 |
650 |
628 |
64.09 |
4.08 |
0.75 |
0.86 |
9 |
B2 |
227 |
219 |
0.38 |
9.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1558.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1504.1 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.