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 |
A1 |
1153 |
1087 |
487.69 |
1.41 |
0.63 |
0.77 |
2 |
A1 |
792 |
746 |
33.10 |
4.56 |
0.00 |
0.01 |
3 |
A1 |
486 |
458 |
0.03 |
4.79 |
0.36 |
0.53 |
4 |
E |
1284 |
1210 |
300.43 |
0.40 |
0.75 |
0.86 |
4 |
E |
1284 |
1210 |
300.43 |
0.40 |
0.75 |
0.86 |
5 |
E |
560 |
527 |
3.46 |
1.38 |
0.75 |
0.86 |
5 |
E |
560 |
527 |
3.46 |
1.38 |
0.75 |
0.86 |
6 |
E |
355 |
334 |
0.05 |
1.49 |
0.75 |
0.86 |
6 |
E |
355 |
334 |
0.05 |
1.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3413.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3216.4 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.