Vibrational Frequencies calculated at MP2/CEP-121G
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' |
928 |
905 |
160.76 |
1.48 |
0.74 |
0.85 |
2 |
A' |
750 |
732 |
187.42 |
3.41 |
0.71 |
0.83 |
3 |
A' |
411 |
401 |
1.48 |
9.21 |
0.07 |
0.13 |
4 |
A' |
315 |
308 |
0.72 |
5.91 |
0.71 |
0.83 |
5 |
A' |
256 |
250 |
0.27 |
12.26 |
0.32 |
0.48 |
6 |
A' |
158 |
154 |
0.19 |
6.75 |
0.71 |
0.83 |
7 |
A" |
727 |
709 |
213.87 |
2.54 |
0.75 |
0.86 |
8 |
A" |
287 |
280 |
1.08 |
4.94 |
0.75 |
0.86 |
9 |
A" |
188 |
183 |
0.02 |
6.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2009.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1961.0 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.