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' |
709 |
677 |
0.00 |
|
|
|
2 |
A2" |
307 |
293 |
173.52 |
|
|
|
3 |
E' |
993 |
949 |
195.46 |
|
|
|
3 |
E' |
993 |
949 |
195.46 |
|
|
|
4 |
E' |
250 |
238 |
43.42 |
|
|
|
4 |
E' |
250 |
238 |
43.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1751.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1672.4 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.