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 |
A' |
3058 |
2882 |
89.82 |
190.97 |
0.35 |
0.52 |
2 |
A' |
1595 |
1504 |
39.79 |
6.59 |
0.31 |
0.47 |
3 |
A' |
1511 |
1425 |
6.88 |
8.31 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 3081.9 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2905.3 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.