Vibrational Frequencies calculated at HF/CEP-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 |
A1' |
708 |
638 |
0.00 |
|
|
|
| 2 |
A2" |
184 |
166 |
43.87 |
|
|
|
| 3 |
E' |
667 |
601 |
21.30 |
|
|
|
| 3 |
E' |
667 |
601 |
21.30 |
|
|
|
| 4 |
E' |
249 |
224 |
31.57 |
|
|
|
| 4 |
E' |
249 |
224 |
31.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1360.9 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1226.7 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.