Vibrational Frequencies calculated at MP2=FULL/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 |
2038 |
1941 |
641.33 |
42.92 |
0.38 |
0.55 |
| 2 |
Σ |
681 |
649 |
5.90 |
26.32 |
0.26 |
0.42 |
| 3 |
Π |
466 |
444 |
0.14 |
1.42 |
0.75 |
0.86 |
| 3 |
Π |
466 |
444 |
0.14 |
1.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1825.2 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1738.9 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.