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' |
1969 |
1871 |
402.25 |
243.69 |
0.47 |
0.64 |
2 |
A' |
759 |
721 |
56.38 |
29.03 |
0.75 |
0.86 |
3 |
A' |
434 |
412 |
90.21 |
34.58 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1580.6 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1501.7 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.