Vibrational Frequencies calculated at MP2=FULL/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' |
1175 |
1125 |
68.17 |
29.29 |
0.50 |
0.67 |
2 |
A' |
698 |
668 |
29.18 |
15.59 |
0.14 |
0.24 |
3 |
A' |
380 |
364 |
7.82 |
7.10 |
0.52 |
0.69 |
Unscaled Zero Point Vibrational Energy (zpe) 1126.5 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1078.1 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.