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 |
A' |
1845 |
1762 |
158.63 |
|
|
|
| 2 |
A' |
1015 |
969 |
6.35 |
|
|
|
| 3 |
A' |
840 |
803 |
46.27 |
|
|
|
| 4 |
A' |
608 |
581 |
162.64 |
|
|
|
| 5 |
A' |
339 |
323 |
1.69 |
|
|
|
| 6 |
A" |
358 |
342 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2502.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2390.0 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.