Vibrational Frequencies calculated at CCSD/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
682 |
650 |
4.59 |
|
|
|
2 |
A1 |
1089 |
1038 |
48.22 |
|
|
|
3 |
E |
520 |
495 |
0.00 |
|
|
|
3 |
E |
520 |
495 |
0.00 |
|
|
|
4 |
E |
1008 |
961 |
196.14 |
|
|
|
4 |
E |
1008 |
961 |
196.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2412.8 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2300.6 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.