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 |
2861 |
2716 |
25.39 |
45.92 |
0.24 |
0.39 |
| 2 |
Σ |
1194 |
1134 |
32.72 |
78.74 |
0.29 |
0.45 |
| 3 |
Π |
731 |
694 |
0.92 |
5.85 |
0.75 |
0.86 |
| 3 |
Π |
731 |
694 |
0.92 |
5.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2758.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2618.6 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.