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 |
1275 |
1201 |
359.80 |
3.09 |
0.68 |
0.81 |
2 |
A1 |
729 |
687 |
15.78 |
5.99 |
0.02 |
0.03 |
3 |
A1 |
499 |
471 |
0.12 |
8.28 |
0.23 |
0.38 |
4 |
A1 |
289 |
272 |
0.00 |
2.99 |
0.65 |
0.79 |
5 |
A2 |
356 |
336 |
0.00 |
1.37 |
0.75 |
0.86 |
6 |
B1 |
1035 |
975 |
472.99 |
5.26 |
0.75 |
0.86 |
7 |
B1 |
478 |
450 |
0.87 |
3.50 |
0.75 |
0.86 |
8 |
B2 |
1365 |
1286 |
253.11 |
0.69 |
0.75 |
0.86 |
9 |
B2 |
473 |
446 |
1.83 |
1.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3249.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3061.6 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.