Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVDZ
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' |
2051 |
2051 |
398.72 |
261.16 |
0.34 |
0.51 |
2 |
A' |
870 |
870 |
68.51 |
12.86 |
0.44 |
0.61 |
3 |
A' |
796 |
796 |
132.78 |
7.72 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1858.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1858.2 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.