Vibrational Frequencies calculated at MP2/aug-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' |
2062 |
1958 |
391.46 |
244.98 |
0.35 |
0.52 |
| 2 |
A' |
888 |
844 |
79.87 |
12.17 |
0.40 |
0.57 |
| 3 |
A' |
842 |
800 |
129.51 |
6.78 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1896.1 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1800.7 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.