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 |
Σg |
844 |
816 |
0.00 |
3.90 |
0.55 |
0.71 |
| 2 |
Σu |
1115 |
1077 |
225.71 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
165 |
159 |
31.14 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
165 |
159 |
31.14 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1144.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1105.8 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.