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 |
Σ |
2871 |
2736 |
23.00 |
62.43 |
0.19 |
0.31 |
2 |
Σ |
1190 |
1134 |
30.64 |
82.98 |
0.21 |
0.34 |
3 |
Π |
703 |
669 |
0.41 |
1.80 |
0.75 |
0.86 |
3 |
Π |
703 |
669 |
0.41 |
1.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2733.2 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2604.2 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.