Vibrational Frequencies calculated at CCSD/6-31G*
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 |
2361 |
2230 |
1760.51 |
|
|
|
2 |
Σ |
2006 |
1894 |
30.77 |
|
|
|
3 |
Σ |
979 |
924 |
0.02 |
|
|
|
4 |
Π |
600 |
567 |
42.28 |
|
|
|
4 |
Π |
600 |
567 |
42.28 |
|
|
|
5 |
Π |
143 |
135 |
2.57 |
|
|
|
5 |
Π |
143 |
135 |
2.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3415.8 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3225.5 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.