Vibrational Frequencies calculated at CCSD=FULL/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 |
Σ |
3525 |
3525 |
268.74 |
|
|
|
| 2 |
Σ |
2338 |
2338 |
440.80 |
|
|
|
| 3 |
Σ |
1292 |
1292 |
169.04 |
|
|
|
| 4 |
Xpi |
580 |
580 |
1.79 |
|
|
|
| 4 |
Xpi |
580 |
580 |
1.79 |
|
|
|
| 5 |
Xpi |
324 |
324 |
65.11 |
|
|
|
| 5 |
Xpi |
324 |
324 |
65.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4480.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4480.9 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.