Vibrational Frequencies calculated at CISD/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 |
|
A' |
3300 |
3054 |
0.84 |
|
|
|
|
A' |
641 |
593 |
8.73 |
|
|
|
|
A' |
457 |
423 |
27.71 |
|
|
|
|
A' |
193 |
178 |
0.13 |
|
|
|
|
A" |
1263 |
1169 |
67.73 |
|
|
|
|
A" |
815 |
755 |
103.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3334.5 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3085.5 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.