Vibrational Frequencies calculated at HF/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 |
2558 |
2410 |
116.07 |
67.67 |
0.18 |
0.30 |
2 |
A1 |
913 |
860 |
99.26 |
2.89 |
0.00 |
0.00 |
3 |
A1 |
448 |
422 |
95.03 |
0.48 |
0.74 |
0.85 |
4 |
E |
1083 |
1020 |
329.16 |
0.57 |
0.75 |
0.86 |
4 |
E |
1083 |
1020 |
329.16 |
0.57 |
0.75 |
0.86 |
5 |
E |
932 |
878 |
28.93 |
8.56 |
0.75 |
0.86 |
5 |
E |
932 |
878 |
28.93 |
8.56 |
0.75 |
0.86 |
6 |
E |
320 |
302 |
16.55 |
0.36 |
0.75 |
0.86 |
6 |
E |
320 |
302 |
16.55 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4293.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4045.7 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.