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 |
3322 |
3130 |
20.55 |
121.31 |
0.12 |
0.22 |
| 2 |
A1 |
1624 |
1530 |
7.10 |
3.47 |
0.62 |
0.76 |
| 3 |
A1 |
984 |
927 |
17.97 |
52.77 |
0.27 |
0.43 |
| 4 |
B1 |
1096 |
1032 |
56.25 |
1.60 |
0.75 |
0.86 |
| 5 |
B2 |
3421 |
3223 |
1.64 |
97.91 |
0.75 |
0.86 |
| 6 |
B2 |
998 |
940 |
5.79 |
3.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5721.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5391.2 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.