Vibrational Frequencies calculated at MP2=FULL/6-311G*
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' |
1132 |
1072 |
25.59 |
43.19 |
0.75 |
0.85 |
2 |
A' |
663 |
628 |
14.44 |
11.49 |
0.38 |
0.55 |
3 |
A' |
377 |
357 |
12.85 |
10.66 |
0.62 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1085.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1028.2 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.