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' |
498 |
470 |
0.00 |
5.67 |
0.10 |
0.18 |
2 |
A2" |
484 |
456 |
22.10 |
0.00 |
0.00 |
0.00 |
3 |
E' |
1011 |
953 |
438.90 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1011 |
953 |
438.90 |
0.00 |
0.75 |
0.86 |
4 |
E' |
276 |
260 |
1.51 |
3.76 |
0.75 |
0.86 |
4 |
E' |
276 |
260 |
1.51 |
3.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1777.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1675.1 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.