Vibrational Frequencies calculated at MP2/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 |
2010 |
1928 |
296.55 |
109.86 |
0.13 |
0.23 |
2 |
Σ |
501 |
481 |
204.72 |
17.35 |
0.64 |
0.78 |
3 |
Π |
75 |
72 |
2.78 |
6.79 |
0.75 |
0.86 |
3 |
Π |
75 |
72 |
2.78 |
6.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1330.9 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1276.3 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.