Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
833 |
785 |
135.70 |
4.26 |
0.63 |
0.77 |
| 2 |
A1 |
334 |
315 |
18.43 |
0.91 |
0.13 |
0.23 |
| 3 |
B2 |
849 |
801 |
184.16 |
6.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1007.4 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 950.4 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.