Vibrational Frequencies calculated at CCD/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 |
3517 |
3317 |
281.25 |
|
|
|
| 2 |
Σ |
2343 |
2210 |
490.29 |
|
|
|
| 3 |
Σ |
1310 |
1236 |
186.60 |
|
|
|
| 4 |
Xpi |
579 |
546 |
1.95 |
|
|
|
| 4 |
Xpi |
579 |
546 |
1.95 |
|
|
|
| 5 |
Xpi |
326 |
307 |
65.73 |
|
|
|
| 5 |
Xpi |
326 |
307 |
65.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4489.4 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 4234.0 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.