Vibrational Frequencies calculated at MP2/cc-pVQZ
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' |
2106 |
1997 |
275.86 |
205.99 |
0.38 |
0.55 |
2 |
A' |
831 |
788 |
54.35 |
7.89 |
0.48 |
0.64 |
3 |
A' |
533 |
506 |
109.40 |
15.74 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1734.7 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1645.2 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.