Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
1792 |
1749 |
0.00 |
|
|
|
| 2 |
Ag |
686 |
670 |
0.00 |
|
|
|
| 3 |
Ag |
351 |
342 |
0.00 |
|
|
|
| 4 |
Au |
182 |
178 |
0.00 |
|
|
|
| 5 |
B1u |
1062 |
1036 |
273.84 |
|
|
|
| 6 |
B1u |
481 |
469 |
7.71 |
|
|
|
| 7 |
B2g |
423 |
412 |
0.00 |
|
|
|
| 8 |
B2u |
1202 |
1173 |
322.95 |
|
|
|
| 9 |
B2u |
198 |
193 |
8.43 |
|
|
|
| 10 |
B3g |
1207 |
1178 |
0.00 |
|
|
|
| 11 |
B3g |
508 |
496 |
0.00 |
|
|
|
| 12 |
B3u |
360 |
352 |
11.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4225.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4123.8 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.