Vibrational Frequencies calculated at MP2=FULL/aug-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 |
2077 |
1976 |
307.47 |
103.04 |
0.11 |
0.21 |
2 |
Σ |
546 |
519 |
191.60 |
14.64 |
0.68 |
0.81 |
3 |
Π |
166 |
158 |
4.26 |
7.07 |
0.75 |
0.86 |
3 |
Π |
166 |
158 |
4.26 |
7.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1477.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1405.8 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.