Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
2370 |
2247 |
58.93 |
183.75 |
0.01 |
0.03 |
2 |
A1 |
1016 |
964 |
353.55 |
19.97 |
0.73 |
0.84 |
3 |
A1 |
581 |
550 |
68.32 |
9.76 |
0.32 |
0.48 |
4 |
E |
2382 |
2258 |
118.77 |
57.73 |
0.75 |
0.86 |
4 |
E |
2382 |
2258 |
118.77 |
57.73 |
0.75 |
0.86 |
5 |
E |
997 |
945 |
79.57 |
24.17 |
0.75 |
0.86 |
5 |
E |
997 |
945 |
79.57 |
24.17 |
0.75 |
0.86 |
6 |
E |
701 |
664 |
39.55 |
12.73 |
0.75 |
0.86 |
6 |
E |
701 |
664 |
39.55 |
12.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6063.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5748.2 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.