Vibrational Frequencies calculated at MP2/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
362 |
346 |
4.74 |
|
|
|
| 2 |
A1 |
198 |
189 |
0.96 |
|
|
|
| 3 |
E |
527 |
503 |
29.60 |
|
|
|
| 3 |
E |
527 |
503 |
29.60 |
|
|
|
| 4 |
E |
139 |
132 |
0.48 |
|
|
|
| 4 |
E |
139 |
132 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 945.3 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 902.3 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.