Vibrational Frequencies calculated at CCSD=FULL/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 |
2368 |
2249 |
1762.53 |
|
|
|
2 |
Σ |
2011 |
1910 |
31.14 |
|
|
|
3 |
Σ |
981 |
931 |
0.03 |
|
|
|
4 |
Π |
615 |
584 |
41.81 |
|
|
|
4 |
Π |
615 |
584 |
41.81 |
|
|
|
5 |
Π |
157 |
149 |
2.97 |
|
|
|
5 |
Π |
157 |
149 |
2.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3451.2 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3277.9 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.