Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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' |
2076 |
1977 |
405.87 |
246.68 |
0.46 |
0.63 |
| 2 |
A' |
908 |
865 |
93.98 |
37.69 |
0.75 |
0.85 |
| 3 |
A' |
824 |
785 |
134.10 |
7.43 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1903.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1813.7 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.