Vibrational Frequencies calculated at MP2/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' |
613 |
582 |
0.00 |
|
|
|
2 |
A2" |
91 |
87 |
155.73 |
|
|
|
3 |
E' |
821 |
779 |
18.44 |
|
|
|
3 |
E' |
821 |
779 |
18.44 |
|
|
|
4 |
E' |
196 |
186 |
21.51 |
|
|
|
4 |
E' |
196 |
186 |
21.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1369.1 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1300.3 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.