Vibrational Frequencies calculated at MP2/TZVP
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 |
2064 |
1957 |
124.94 |
46.72 |
0.10 |
0.18 |
2 |
Σ |
466 |
442 |
162.47 |
17.26 |
0.70 |
0.83 |
3 |
Π |
164 |
155 |
4.55 |
9.35 |
0.75 |
0.86 |
3 |
Π |
164 |
155 |
4.55 |
9.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1428.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1354.3 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.