Vibrational Frequencies calculated at MP2=FULL/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' |
3557 |
3374 |
67.76 |
111.21 |
0.37 |
0.54 |
2 |
A' |
2375 |
2253 |
214.66 |
2.29 |
0.60 |
0.75 |
3 |
A' |
1265 |
1200 |
0.17 |
26.41 |
0.31 |
0.48 |
4 |
A' |
1139 |
1080 |
197.87 |
5.02 |
0.46 |
0.63 |
5 |
A' |
546 |
518 |
26.11 |
0.71 |
0.28 |
0.44 |
6 |
A" |
570 |
541 |
0.79 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4725.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4482.9 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.