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 |
2428 |
2288 |
49.26 |
181.50 |
0.04 |
0.08 |
2 |
A1 |
1111 |
1047 |
353.13 |
15.55 |
0.66 |
0.80 |
3 |
A1 |
943 |
889 |
56.60 |
3.94 |
0.43 |
0.60 |
4 |
E |
2421 |
2281 |
257.42 |
54.10 |
0.75 |
0.86 |
4 |
E |
2421 |
2281 |
257.42 |
54.10 |
0.75 |
0.86 |
5 |
E |
1051 |
990 |
160.12 |
22.63 |
0.75 |
0.86 |
5 |
E |
1051 |
990 |
160.12 |
22.63 |
0.75 |
0.86 |
6 |
E |
796 |
750 |
84.87 |
10.57 |
0.75 |
0.86 |
6 |
E |
796 |
750 |
84.87 |
10.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6508.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6132.2 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.