Vibrational Frequencies calculated at MP2=FULL/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' |
1875 |
1767 |
44.89 |
8.42 |
0.40 |
0.58 |
2 |
A' |
1391 |
1311 |
155.69 |
0.03 |
0.32 |
0.49 |
3 |
A' |
1263 |
1190 |
186.04 |
0.52 |
0.23 |
0.38 |
4 |
A' |
1093 |
1030 |
224.66 |
2.16 |
0.16 |
0.27 |
5 |
A' |
703 |
662 |
3.17 |
6.71 |
0.14 |
0.24 |
6 |
A' |
518 |
489 |
1.10 |
1.61 |
0.75 |
0.85 |
7 |
A' |
467 |
440 |
0.97 |
2.08 |
0.39 |
0.57 |
8 |
A' |
341 |
322 |
1.26 |
2.44 |
0.64 |
0.78 |
9 |
A' |
188 |
178 |
3.12 |
0.50 |
0.64 |
0.78 |
10 |
A" |
535 |
504 |
3.24 |
9.46 |
0.75 |
0.86 |
11 |
A" |
379 |
358 |
1.97 |
0.30 |
0.75 |
0.86 |
12 |
A" |
174 |
164 |
0.04 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4464.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4206.3 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.