Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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 |
2056 |
1938 |
305.99 |
100.59 |
0.13 |
0.23 |
2 |
Σ |
539 |
508 |
194.85 |
14.53 |
0.69 |
0.81 |
3 |
Π |
112 |
106 |
3.81 |
7.19 |
0.75 |
0.86 |
3 |
Π |
112 |
106 |
3.81 |
7.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1409.2 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1328.5 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.