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' |
3047 |
2892 |
103.58 |
188.71 |
0.33 |
0.49 |
| 2 |
A' |
1593 |
1512 |
36.91 |
7.02 |
0.55 |
0.71 |
| 3 |
A' |
1501 |
1425 |
8.12 |
9.99 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3070.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2914.9 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.