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 |
A1 |
1412 |
1341 |
233.43 |
|
|
|
| 2 |
A1 |
748 |
711 |
71.85 |
|
|
|
| 3 |
A1 |
571 |
542 |
9.25 |
|
|
|
| 4 |
A1 |
543 |
516 |
30.64 |
|
|
|
| 5 |
A1 |
172 |
163 |
0.00 |
|
|
|
| 6 |
A2 |
535 |
508 |
0.00 |
|
|
|
| 7 |
B1 |
877 |
834 |
273.09 |
|
|
|
| 8 |
B1 |
536 |
509 |
25.65 |
|
|
|
| 9 |
B1 |
258 |
245 |
0.03 |
|
|
|
| 10 |
B2 |
810 |
770 |
496.12 |
|
|
|
| 11 |
B2 |
613 |
582 |
26.91 |
|
|
|
| 12 |
B2 |
529 |
503 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3801.3 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3612.4 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.