Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A1 |
421 |
408 |
9.41 |
20.98 |
0.08 |
0.15 |
2 |
A1 |
157 |
152 |
0.66 |
5.09 |
0.59 |
0.75 |
3 |
B2 |
403 |
391 |
49.31 |
7.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 490.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 475.6 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.