Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
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 |
2076 |
1987 |
309.29 |
100.54 |
0.12 |
0.22 |
2 |
Σ |
595 |
569 |
180.77 |
13.96 |
0.73 |
0.84 |
3 |
Π |
141 |
134 |
4.66 |
7.89 |
0.75 |
0.86 |
3 |
Π |
141 |
134 |
4.66 |
7.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1475.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1412.6 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.