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 |
2396 |
2288 |
67.45 |
|
|
|
| 2 |
A1 |
866 |
827 |
98.27 |
|
|
|
| 3 |
A1 |
428 |
409 |
90.95 |
|
|
|
| 4 |
E |
1025 |
979 |
306.29 |
|
|
|
| 4 |
E |
1025 |
979 |
306.29 |
|
|
|
| 5 |
E |
872 |
833 |
21.01 |
|
|
|
| 5 |
E |
872 |
833 |
21.01 |
|
|
|
| 6 |
E |
312 |
298 |
16.60 |
|
|
|
| 6 |
E |
312 |
298 |
16.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4054.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3872.0 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.