Vibrational Frequencies calculated at MP2/CEP-31G*
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 |
2006 |
1904 |
108.88 |
50.54 |
0.15 |
0.25 |
2 |
Σ |
461 |
438 |
148.87 |
16.20 |
0.65 |
0.79 |
3 |
Π |
153 |
145 |
3.71 |
8.98 |
0.75 |
0.86 |
3 |
Π |
153 |
145 |
3.71 |
8.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1386.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1316.0 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.