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 |
Ag |
1543 |
1466 |
0.00 |
8.22 |
0.17 |
0.29 |
| 2 |
Ag |
275 |
262 |
0.00 |
8.16 |
0.21 |
0.35 |
| 3 |
Ag |
151 |
144 |
0.00 |
2.61 |
0.67 |
0.80 |
| 4 |
Au |
55 |
52 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
650 |
618 |
23.98 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
197 |
187 |
0.20 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
442 |
420 |
0.00 |
0.09 |
0.75 |
0.86 |
| 8 |
B2u |
795 |
756 |
107.70 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
123 |
116 |
0.13 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
914 |
868 |
0.00 |
0.05 |
0.75 |
0.86 |
| 11 |
B3g |
216 |
205 |
0.00 |
2.62 |
0.75 |
0.86 |
| 12 |
B3u |
250 |
238 |
3.18 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2805.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2665.7 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.