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' |
1414 |
1375 |
121.09 |
|
|
|
| 2 |
A' |
788 |
766 |
186.95 |
|
|
|
| 3 |
A' |
707 |
687 |
39.84 |
|
|
|
| 4 |
A' |
384 |
373 |
12.68 |
|
|
|
| 5 |
A' |
224 |
218 |
0.10 |
|
|
|
| 6 |
A" |
129 |
126 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1822.9 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 1772.4 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.