Vibrational Frequencies calculated at MP2/CEP-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' |
3458 |
3283 |
14.40 |
71.32 |
0.23 |
0.38 |
2 |
A' |
1068 |
1014 |
42.50 |
9.00 |
0.75 |
0.86 |
3 |
A' |
647 |
615 |
0.48 |
16.09 |
0.06 |
0.11 |
4 |
A' |
289 |
275 |
0.08 |
8.89 |
0.51 |
0.68 |
5 |
A" |
1367 |
1298 |
0.37 |
6.48 |
0.75 |
0.86 |
6 |
A" |
726 |
689 |
50.43 |
8.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3777.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3586.6 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.