Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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' |
1782 |
1691 |
310.70 |
17.48 |
0.12 |
0.21 |
| 2 |
A' |
932 |
885 |
11.09 |
36.54 |
0.24 |
0.39 |
| 3 |
A' |
536 |
509 |
0.33 |
56.35 |
0.49 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 1624.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1542.4 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.