Vibrational Frequencies calculated at MP2/TZVP
| 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 |
1555 |
1474 |
0.00 |
8.66 |
0.22 |
0.36 |
| 2 |
Ag |
272 |
258 |
0.00 |
8.47 |
0.22 |
0.36 |
| 3 |
Ag |
149 |
142 |
0.00 |
2.39 |
0.66 |
0.79 |
| 4 |
Au |
55 |
52 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
643 |
609 |
26.12 |
0.00 |
0.54 |
0.70 |
| 6 |
B1u |
194 |
184 |
0.16 |
0.00 |
0.44 |
0.00 |
| 7 |
B2g |
431 |
409 |
0.00 |
0.81 |
0.75 |
0.86 |
| 8 |
B2u |
783 |
742 |
108.71 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
121 |
114 |
0.13 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
908 |
860 |
0.00 |
0.29 |
0.75 |
0.86 |
| 11 |
B3g |
215 |
203 |
0.00 |
3.13 |
0.75 |
0.86 |
| 12 |
B3u |
244 |
231 |
2.81 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2784.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2639.1 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.