Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
2277 |
2024 |
0.04 |
20.16 |
0.31 |
0.48 |
2 |
Σ |
1024 |
911 |
5.35 |
7.69 |
0.28 |
0.43 |
3 |
Π |
437 |
388 |
0.00 |
0.22 |
0.75 |
0.86 |
3 |
Π |
437 |
388 |
0.00 |
0.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2087.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1855.7 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.