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' |
2063 |
1958 |
390.84 |
226.28 |
0.40 |
0.57 |
| 2 |
A' |
899 |
854 |
87.70 |
20.62 |
0.72 |
0.84 |
| 3 |
A' |
853 |
810 |
108.48 |
5.86 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1907.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1810.8 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.