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 |
3481 |
3281 |
4.64 |
102.66 |
0.12 |
0.22 |
2 |
A1 |
1543 |
1454 |
30.77 |
0.79 |
0.72 |
0.84 |
3 |
B2 |
3582 |
3377 |
0.76 |
44.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4302.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 4056.1 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.