Vibrational Frequencies calculated at MP2=FULL/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 |
2068 |
1964 |
297.46 |
95.27 |
0.15 |
0.26 |
2 |
Σ |
549 |
521 |
185.15 |
15.04 |
0.72 |
0.83 |
3 |
Π |
121 |
115 |
4.37 |
8.43 |
0.75 |
0.86 |
3 |
Π |
121 |
115 |
4.37 |
8.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1429.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1357.0 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.