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' |
1911 |
1815 |
261.54 |
1.88 |
0.26 |
0.41 |
| 2 |
A' |
735 |
698 |
161.44 |
5.69 |
0.23 |
0.38 |
| 3 |
A' |
481 |
456 |
156.50 |
17.07 |
0.26 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 1563.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1484.6 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.