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 |
A' |
923 |
891 |
164.82 |
1.52 |
0.73 |
0.85 |
2 |
A' |
729 |
704 |
164.66 |
3.28 |
0.68 |
0.81 |
3 |
A' |
405 |
391 |
1.25 |
8.00 |
0.08 |
0.15 |
4 |
A' |
316 |
305 |
0.38 |
5.33 |
0.72 |
0.84 |
5 |
A' |
254 |
245 |
0.19 |
10.87 |
0.31 |
0.47 |
6 |
A' |
160 |
155 |
0.21 |
6.58 |
0.71 |
0.83 |
7 |
A" |
725 |
700 |
205.58 |
1.58 |
0.75 |
0.86 |
8 |
A" |
289 |
279 |
0.71 |
4.55 |
0.75 |
0.86 |
9 |
A" |
188 |
182 |
0.01 |
6.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1994.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1925.3 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.