Vibrational Frequencies calculated at MP2/6-31+G**
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 |
2082 |
1958 |
647.91 |
27.42 |
0.55 |
0.71 |
2 |
Σ |
899 |
846 |
6.15 |
38.54 |
0.19 |
0.32 |
3 |
Π |
483 |
454 |
1.40 |
1.36 |
0.75 |
0.86 |
3 |
Π |
483 |
454 |
1.40 |
1.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1973.3 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1856.1 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.