Vibrational Frequencies calculated at CCD/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' |
678 |
647 |
0.00 |
|
|
|
2 |
A2" |
212 |
203 |
80.33 |
|
|
|
3 |
E' |
772 |
737 |
101.14 |
|
|
|
3 |
E' |
772 |
737 |
101.14 |
|
|
|
4 |
E' |
194 |
186 |
40.07 |
|
|
|
4 |
E' |
194 |
186 |
40.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1411.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1347.8 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.