Vibrational Frequencies calculated at MP2=FULL/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 |
851 |
802 |
131.44 |
7.44 |
0.44 |
0.61 |
2 |
A1 |
359 |
338 |
7.92 |
0.73 |
0.52 |
0.68 |
3 |
B2 |
833 |
785 |
190.27 |
6.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1021.2 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 962.7 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.