Vibrational Frequencies calculated at MP2/6-311G*
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' |
1852 |
1760 |
56.15 |
11.39 |
0.31 |
0.47 |
2 |
A' |
1371 |
1303 |
185.84 |
0.12 |
0.38 |
0.55 |
3 |
A' |
1248 |
1186 |
205.58 |
0.50 |
0.37 |
0.55 |
4 |
A' |
1087 |
1033 |
249.74 |
2.17 |
0.17 |
0.29 |
5 |
A' |
707 |
672 |
2.99 |
6.45 |
0.14 |
0.25 |
6 |
A' |
525 |
499 |
1.17 |
1.78 |
0.72 |
0.84 |
7 |
A' |
473 |
449 |
0.74 |
2.31 |
0.44 |
0.61 |
8 |
A' |
347 |
330 |
1.51 |
2.52 |
0.65 |
0.79 |
9 |
A' |
193 |
183 |
3.26 |
0.61 |
0.67 |
0.81 |
10 |
A" |
569 |
541 |
3.52 |
10.34 |
0.75 |
0.86 |
11 |
A" |
385 |
366 |
1.23 |
0.55 |
0.75 |
0.86 |
12 |
A" |
175 |
166 |
0.09 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4465.5 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4243.5 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.