Vibrational Frequencies calculated at MP2/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 |
3237 |
2822 |
4.78 |
26.64 |
0.31 |
0.47 |
2 |
Σ |
1396 |
1217 |
4.40 |
24.90 |
0.26 |
0.41 |
3 |
Π |
771 |
672 |
6.99 |
0.34 |
0.75 |
0.86 |
3 |
Π |
771 |
672 |
6.99 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3087.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2692.0 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.