Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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 |
2030 |
1915 |
688.16 |
53.06 |
0.70 |
0.83 |
| 2 |
Σ |
690 |
651 |
6.18 |
33.43 |
0.11 |
0.20 |
| 3 |
Π |
475 |
448 |
0.03 |
0.49 |
0.75 |
0.86 |
| 3 |
Π |
475 |
448 |
0.03 |
0.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1834.4 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1730.6 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.