Vibrational Frequencies calculated at CCSD=FULL/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 |
3511 |
3511 |
86.22 |
|
|
|
2 |
Σ |
2314 |
2314 |
92.90 |
|
|
|
3 |
Σ |
1069 |
1069 |
78.23 |
|
|
|
4 |
Π |
614 |
614 |
40.99 |
|
|
|
4 |
Π |
614 |
614 |
40.99 |
|
|
|
5 |
Π |
395 |
395 |
3.03 |
|
|
|
5 |
Π |
395 |
395 |
3.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4455.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4455.3 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.