Vibrational Frequencies calculated at MP2/6-31G*
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 |
3115 |
2938 |
25.98 |
106.09 |
0.04 |
0.08 |
2 |
A1 |
1556 |
1468 |
8.52 |
5.82 |
0.73 |
0.85 |
3 |
A1 |
1106 |
1043 |
85.82 |
5.43 |
0.49 |
0.66 |
4 |
E |
3215 |
3032 |
39.77 |
50.40 |
0.75 |
0.86 |
4 |
E |
3215 |
3032 |
39.77 |
50.40 |
0.75 |
0.86 |
5 |
E |
1566 |
1477 |
1.45 |
16.86 |
0.75 |
0.86 |
5 |
E |
1566 |
1477 |
1.45 |
16.86 |
0.75 |
0.86 |
6 |
E |
1224 |
1155 |
0.84 |
7.80 |
0.75 |
0.86 |
6 |
E |
1224 |
1155 |
0.84 |
7.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8894.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8387.4 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.