Vibrational Frequencies calculated at CCSD(T)/aug-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 |
2288 |
2219 |
|
|
|
|
2 |
Σ |
1922 |
1864 |
|
|
|
|
3 |
Σ |
939 |
910 |
|
|
|
|
4 |
Π |
575 |
558 |
|
|
|
|
4 |
Π |
575 |
558 |
|
|
|
|
5 |
Π |
96 |
93 |
|
|
|
|
5 |
Π |
96 |
93 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3244.7 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3147.1 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.