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 |
3693 |
3480 |
5.38 |
104.79 |
0.04 |
0.08 |
| 2 |
A1 |
2744 |
2586 |
1035.31 |
401.69 |
0.38 |
0.55 |
| 3 |
A1 |
1274 |
1200 |
199.93 |
0.84 |
0.01 |
0.01 |
| 4 |
A1 |
184 |
173 |
9.77 |
0.54 |
0.40 |
0.57 |
| 5 |
E |
3826 |
3605 |
10.40 |
62.62 |
0.75 |
0.86 |
| 5 |
E |
3826 |
3605 |
10.40 |
62.62 |
0.75 |
0.86 |
| 6 |
E |
1841 |
1735 |
28.88 |
10.55 |
0.75 |
0.86 |
| 6 |
E |
1841 |
1735 |
28.88 |
10.55 |
0.75 |
0.86 |
| 7 |
E |
700 |
659 |
110.90 |
1.80 |
0.75 |
0.86 |
| 7 |
E |
700 |
659 |
110.90 |
1.80 |
0.75 |
0.86 |
| 8 |
E |
244 |
230 |
22.61 |
5.36 |
0.75 |
0.86 |
| 8 |
E |
244 |
230 |
22.61 |
5.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10558.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9948.2 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.