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 |
1795 |
1710 |
173.28 |
155.60 |
0.32 |
0.48 |
2 |
Σ |
1018 |
970 |
3.04 |
22.10 |
0.28 |
0.43 |
3 |
Π |
325 |
310 |
2.25 |
0.00 |
0.75 |
0.86 |
3 |
Π |
325 |
310 |
2.25 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1731.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1649.8 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.