Vibrational Frequencies calculated at CCSD=FULL/daug-cc-pVDZ
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 |
3502 |
3502 |
257.86 |
|
|
|
2 |
Σ |
2294 |
2294 |
411.60 |
|
|
|
3 |
Σ |
1255 |
1255 |
166.85 |
|
|
|
4 |
Xpi |
543 |
543 |
4.55 |
|
|
|
4 |
Xpi |
543 |
543 |
4.55 |
|
|
|
5 |
Xpi |
221 |
221 |
61.63 |
|
|
|
5 |
Xpi |
221 |
221 |
61.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4290.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4290.2 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.