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' |
1127 |
1053 |
154.86 |
1.53 |
0.58 |
0.74 |
2 |
A' |
849 |
793 |
220.32 |
2.54 |
0.56 |
0.72 |
3 |
A' |
474 |
443 |
1.85 |
6.43 |
0.03 |
0.06 |
4 |
A' |
346 |
323 |
0.05 |
2.78 |
0.51 |
0.67 |
5 |
A' |
278 |
259 |
0.18 |
6.16 |
0.21 |
0.35 |
6 |
A' |
172 |
161 |
0.02 |
2.45 |
0.63 |
0.78 |
7 |
A" |
767 |
717 |
223.70 |
3.51 |
0.75 |
0.86 |
8 |
A" |
312 |
291 |
0.00 |
2.70 |
0.75 |
0.86 |
9 |
A" |
207 |
193 |
0.06 |
2.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2265.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2116.9 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.