Vibrational Frequencies calculated at MP2/SDD
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 |
2001 |
1932 |
661.67 |
76.97 |
0.37 |
0.54 |
2 |
Σ |
895 |
864 |
43.60 |
7.93 |
0.17 |
0.29 |
3 |
Π |
330 |
318 |
0.03 |
0.00 |
0.75 |
0.86 |
3 |
Π |
330 |
318 |
0.03 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1777.8 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1716.1 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.