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 |
A' |
3577 |
3398 |
51.59 |
105.17 |
0.33 |
0.49 |
2 |
A' |
1196 |
1136 |
65.70 |
18.63 |
0.57 |
0.73 |
3 |
A' |
841 |
799 |
99.39 |
32.88 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2806.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 2666.9 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.