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' |
1109 |
1054 |
181.17 |
1.20 |
0.41 |
0.58 |
2 |
A' |
838 |
796 |
241.19 |
2.54 |
0.62 |
0.76 |
3 |
A' |
477 |
453 |
1.22 |
6.04 |
0.05 |
0.09 |
4 |
A' |
355 |
337 |
0.01 |
3.40 |
0.57 |
0.73 |
5 |
A' |
278 |
264 |
0.32 |
7.25 |
0.26 |
0.41 |
6 |
A' |
167 |
159 |
0.06 |
3.27 |
0.65 |
0.79 |
7 |
A" |
778 |
739 |
238.17 |
3.99 |
0.75 |
0.86 |
8 |
A" |
318 |
303 |
0.03 |
3.14 |
0.75 |
0.86 |
9 |
A" |
206 |
196 |
0.14 |
3.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2263.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2150.9 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.