Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
2018 |
1956 |
128.88 |
69.71 |
0.06 |
0.12 |
2 |
Σ |
444 |
430 |
171.07 |
19.95 |
0.66 |
0.80 |
3 |
Π |
151 |
146 |
5.97 |
6.35 |
0.75 |
0.86 |
3 |
Π |
151 |
146 |
5.97 |
6.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1381.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1338.9 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.