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 |
1562 |
1525 |
0.00 |
|
|
|
| 2 |
Ag |
402 |
393 |
0.00 |
|
|
|
| 3 |
Ag |
225 |
219 |
0.00 |
|
|
|
| 4 |
Au |
89 |
87 |
0.00 |
|
|
|
| 5 |
B1u |
712 |
695 |
44.08 |
|
|
|
| 6 |
B1u |
299 |
292 |
0.00 |
|
|
|
| 7 |
B2g |
461 |
449 |
0.00 |
|
|
|
| 8 |
B2u |
848 |
828 |
131.79 |
|
|
|
| 9 |
B2u |
167 |
163 |
1.08 |
|
|
|
| 10 |
B3g |
938 |
916 |
0.00 |
|
|
|
| 11 |
B3g |
325 |
317 |
0.00 |
|
|
|
| 12 |
B3u |
277 |
271 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3152.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3076.9 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.