Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
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' |
654 |
628 |
|
|
|
|
2 |
A2" |
74 |
71 |
|
|
|
|
3 |
E' |
856 |
823 |
|
|
|
|
3 |
E' |
856 |
823 |
|
|
|
|
4 |
E' |
197 |
189 |
|
|
|
|
4 |
E' |
193 |
186 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1414.7 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1360.1 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.