Vibrational Frequencies calculated at MP2/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
573 |
549 |
0.00 |
41.39 |
0.68 |
0.81 |
| 2 |
Ag |
339 |
324 |
0.00 |
30.62 |
0.12 |
0.22 |
| 3 |
B1u |
555 |
531 |
119.31 |
0.00 |
0.33 |
0.50 |
| 4 |
B2u |
275 |
263 |
118.40 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
485 |
464 |
0.00 |
0.05 |
0.75 |
0.86 |
| 6 |
B3u |
56 |
54 |
127.44 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1141.9 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1092.6 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.