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 |
A1 |
2416 |
2258 |
80.15 |
130.99 |
0.10 |
0.18 |
2 |
A1 |
1044 |
975 |
195.55 |
17.97 |
0.64 |
0.78 |
3 |
A1 |
892 |
834 |
50.68 |
4.98 |
0.18 |
0.30 |
4 |
A1 |
324 |
303 |
19.88 |
0.74 |
0.74 |
0.85 |
5 |
A2 |
780 |
729 |
0.00 |
13.45 |
0.75 |
0.86 |
6 |
B1 |
2426 |
2266 |
207.15 |
35.48 |
0.75 |
0.86 |
7 |
B1 |
749 |
700 |
160.88 |
4.57 |
0.75 |
0.86 |
8 |
B2 |
1067 |
997 |
374.83 |
3.04 |
0.75 |
0.86 |
9 |
B2 |
946 |
884 |
0.18 |
7.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5321.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4972.7 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.