Vibrational Frequencies calculated at MP2/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 |
Σ |
2227 |
2152 |
1095.03 |
|
|
|
2 |
Σ |
1770 |
1711 |
0.10 |
|
|
|
3 |
Σ |
867 |
838 |
0.46 |
|
|
|
4 |
Π |
524 |
506 |
24.96 |
|
|
|
4 |
Π |
524 |
506 |
24.96 |
|
|
|
5 |
Π |
202 |
195 |
5.64 |
|
|
|
5 |
Π |
202 |
195 |
5.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3157.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3051.4 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.