Vibrational Frequencies calculated at MP2/CEP-121G
| 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' |
830 |
810 |
0.00 |
|
|
|
| 2 |
A2" |
197 |
192 |
20.17 |
|
|
|
| 3 |
E' |
1073 |
1047 |
171.12 |
|
|
|
| 3 |
E' |
1073 |
1047 |
171.12 |
|
|
|
| 4 |
E' |
277 |
270 |
14.38 |
|
|
|
| 4 |
E' |
277 |
270 |
14.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1863.1 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1818.4 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.