Vibrational Frequencies calculated at MP2/CEP-121G*
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 |
2134 |
2033 |
303.81 |
0.38 |
0.65 |
0.79 |
2 |
Σ |
1235 |
1177 |
8.75 |
27.05 |
0.25 |
0.40 |
3 |
Π |
532 |
507 |
2.48 |
0.01 |
0.75 |
0.86 |
3 |
Π |
532 |
507 |
2.48 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2216.9 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2112.3 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.