Vibrational Frequencies calculated at CCD/3-21G*
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' |
1198 |
1146 |
146.96 |
|
|
|
2 |
A' |
582 |
557 |
13.74 |
|
|
|
3 |
A' |
439 |
419 |
3.21 |
|
|
|
4 |
A' |
289 |
277 |
0.36 |
|
|
|
5 |
A" |
883 |
845 |
267.62 |
|
|
|
6 |
A" |
362 |
347 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1876.4 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1794.7 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.