Vibrational Frequencies calculated at MP2/6-31G*
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' |
3232 |
3047 |
1.30 |
71.73 |
0.26 |
0.42 |
2 |
A' |
1355 |
1278 |
21.40 |
4.99 |
0.74 |
0.85 |
3 |
A' |
1131 |
1067 |
160.83 |
1.80 |
0.72 |
0.84 |
4 |
A' |
633 |
597 |
24.52 |
9.57 |
0.10 |
0.19 |
5 |
A' |
358 |
338 |
0.46 |
4.35 |
0.19 |
0.32 |
6 |
A' |
180 |
170 |
0.01 |
3.33 |
0.47 |
0.63 |
7 |
A" |
1234 |
1164 |
91.35 |
3.27 |
0.75 |
0.86 |
8 |
A" |
717 |
676 |
179.24 |
4.63 |
0.75 |
0.86 |
9 |
A" |
298 |
281 |
0.01 |
2.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4569.0 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4308.6 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.