Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
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' |
2117 |
2117 |
250.76 |
197.99 |
0.37 |
0.53 |
2 |
A' |
806 |
806 |
50.22 |
9.42 |
0.69 |
0.81 |
3 |
A' |
427 |
427 |
74.19 |
18.28 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 1674.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1674.7 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.