Vibrational Frequencies calculated at MP2/daug-cc-pVTZ
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 |
2049 |
2049 |
124.40 |
71.45 |
0.05 |
0.10 |
2 |
Σ |
462 |
462 |
166.01 |
17.54 |
0.68 |
0.81 |
3 |
Π |
143 |
143 |
7.02 |
6.74 |
0.75 |
0.86 |
3 |
Π |
143 |
143 |
7.02 |
6.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1397.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1397.8 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.