Vibrational Frequencies calculated at MP2=FULL/6-31G*
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 |
2069 |
1949 |
279.10 |
95.67 |
0.16 |
0.28 |
2 |
Σ |
554 |
522 |
180.05 |
17.33 |
0.72 |
0.84 |
3 |
Π |
125 |
118 |
1.98 |
8.91 |
0.75 |
0.86 |
3 |
Π |
125 |
118 |
1.98 |
8.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1436.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1353.3 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.