Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
759 |
717 |
47.18 |
8.80 |
0.15 |
0.26 |
| 2 |
A1 |
286 |
270 |
4.32 |
0.96 |
0.68 |
0.81 |
| 3 |
B2 |
738 |
697 |
82.76 |
5.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 891.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 842.1 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.