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 |
2069 |
1804 |
139.81 |
32.29 |
0.25 |
0.40 |
2 |
Σ |
600 |
523 |
175.30 |
9.04 |
0.34 |
0.51 |
3 |
Π |
150 |
131 |
1.20 |
2.20 |
0.75 |
0.86 |
3 |
Π |
150 |
131 |
1.20 |
2.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1484.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 1294.3 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.