Vibrational Frequencies calculated at CCSD/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 |
3507 |
3507 |
267.83 |
|
|
|
| 2 |
Σ |
2320 |
2320 |
424.42 |
|
|
|
| 3 |
Σ |
1269 |
1269 |
172.21 |
|
|
|
| 4 |
Xpi |
566 |
566 |
3.33 |
|
|
|
| 4 |
Xpi |
566 |
566 |
3.33 |
|
|
|
| 5 |
Xpi |
286 |
286 |
62.49 |
|
|
|
| 5 |
Xpi |
286 |
286 |
62.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4399.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4399.3 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.