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' |
2786 |
2626 |
80.95 |
222.61 |
0.48 |
0.65 |
2 |
A' |
1935 |
1824 |
63.36 |
69.13 |
0.62 |
0.76 |
3 |
A' |
1119 |
1055 |
46.51 |
6.01 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 2919.7 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2752.4 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.