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 |
Ag |
1550 |
1470 |
0.00 |
8.66 |
0.17 |
0.29 |
| 2 |
Ag |
277 |
262 |
0.00 |
8.07 |
0.21 |
0.35 |
| 3 |
Ag |
152 |
144 |
0.00 |
2.59 |
0.67 |
0.80 |
| 4 |
Au |
56 |
53 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
653 |
620 |
24.74 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
198 |
188 |
0.20 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
452 |
429 |
0.00 |
0.09 |
0.75 |
0.86 |
| 8 |
B2u |
799 |
758 |
109.81 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
123 |
117 |
0.13 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
916 |
869 |
0.00 |
0.02 |
0.75 |
0.86 |
| 11 |
B3g |
217 |
206 |
0.00 |
2.59 |
0.75 |
0.86 |
| 12 |
B3u |
252 |
239 |
3.10 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2822.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2677.1 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.