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' |
3004 |
2830 |
130.37 |
172.68 |
0.34 |
0.51 |
2 |
A' |
1591 |
1499 |
23.85 |
14.31 |
0.63 |
0.77 |
3 |
A' |
1490 |
1404 |
14.88 |
10.03 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 3042.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2866.2 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.