Vibrational Frequencies calculated at CID/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' |
789 |
735 |
83.29 |
|
|
|
| 2 |
A' |
428 |
399 |
38.66 |
|
|
|
| 3 |
A' |
316 |
294 |
18.95 |
|
|
|
| 4 |
A' |
244 |
227 |
7.70 |
|
|
|
| 5 |
A" |
804 |
749 |
45.89 |
|
|
|
| 6 |
A" |
197 |
183 |
2.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1388.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1293.5 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.