Vibrational Frequencies calculated at MP2=FULL/6-31G*
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' |
3443 |
3244 |
27.75 |
195.54 |
0.31 |
0.48 |
2 |
A' |
1426 |
1344 |
69.91 |
6.00 |
0.57 |
0.72 |
3 |
A' |
1167 |
1100 |
116.62 |
13.07 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 3017.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2843.4 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.