Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
1958 |
1857 |
242.87 |
98.33 |
0.19 |
0.32 |
2 |
Σ |
585 |
555 |
159.89 |
17.80 |
0.68 |
0.81 |
3 |
Π |
135 |
128 |
3.37 |
10.31 |
0.75 |
0.86 |
3 |
Π |
135 |
128 |
3.37 |
10.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1406.3 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1333.2 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.