Vibrational Frequencies calculated at CCSD=FULL/Def2TZVPP
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 |
3517 |
88.05 |
|
|
|
2 |
Σ |
2326 |
2326 |
117.26 |
|
|
|
3 |
Σ |
1090 |
1090 |
78.43 |
|
|
|
4 |
Π |
648 |
648 |
49.05 |
|
|
|
4 |
Π |
648 |
648 |
49.05 |
|
|
|
5 |
Π |
400 |
400 |
0.89 |
|
|
|
5 |
Π |
400 |
400 |
0.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4514.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4514.1 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.