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 |
2135 |
2084 |
175.04 |
|
|
|
2 |
A1 |
958 |
935 |
135.37 |
|
|
|
3 |
E |
2169 |
2117 |
238.78 |
|
|
|
3 |
E |
2169 |
2117 |
238.78 |
|
|
|
4 |
E |
1038 |
1013 |
40.83 |
|
|
|
4 |
E |
1038 |
1013 |
40.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4752.9 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 4638.9 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.