Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
| 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 |
718 |
677 |
0.00 |
|
|
|
| 2 |
Ag |
354 |
334 |
0.00 |
|
|
|
| 3 |
B1u |
555 |
523 |
176.39 |
|
|
|
| 4 |
B2u |
243 |
230 |
117.36 |
|
|
|
| 5 |
B3g |
479 |
451 |
0.00 |
|
|
|
| 6 |
B3u |
64 |
60 |
121.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1206.1 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1137.5 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.