Vibrational Frequencies calculated at CISD/6-31G
| 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' |
907 |
851 |
76.85 |
|
|
|
| 2 |
A' |
333 |
312 |
33.25 |
|
|
|
| 3 |
A' |
223 |
209 |
12.27 |
|
|
|
| 4 |
A' |
142 |
133 |
1.35 |
|
|
|
| 5 |
A" |
319 |
300 |
67.58 |
|
|
|
| 6 |
A" |
217 |
204 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1070.5 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1003.9 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.