Vibrational Frequencies calculated at CCSD=FULL/daug-cc-pVTZ
| 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 |
3510 |
3510 |
270.15 |
|
|
|
| 2 |
Σ |
2342 |
2342 |
436.83 |
|
|
|
| 3 |
Σ |
1292 |
1292 |
172.15 |
|
|
|
| 4 |
Xpi |
583 |
583 |
3.16 |
|
|
|
| 4 |
Xpi |
583 |
583 |
3.16 |
|
|
|
| 5 |
Xpi |
326 |
326 |
62.86 |
|
|
|
| 5 |
Xpi |
326 |
326 |
62.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4480.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4480.1 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.