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' |
874 |
824 |
0.00 |
5.89 |
0.00 |
0.00 |
| 2 |
A1' |
725 |
683 |
0.00 |
1.09 |
0.73 |
0.85 |
| 3 |
A2" |
1081 |
1018 |
459.98 |
0.00 |
0.00 |
0.00 |
| 4 |
A2" |
598 |
564 |
65.62 |
0.00 |
0.00 |
0.00 |
| 5 |
E' |
1122 |
1057 |
319.11 |
0.40 |
0.75 |
0.86 |
| 5 |
E' |
1122 |
1057 |
319.11 |
0.40 |
0.75 |
0.86 |
| 6 |
E' |
558 |
526 |
56.85 |
0.41 |
0.75 |
0.86 |
| 6 |
E' |
558 |
526 |
56.85 |
0.41 |
0.75 |
0.86 |
| 7 |
E' |
194 |
183 |
0.27 |
0.13 |
0.75 |
0.86 |
| 7 |
E' |
194 |
183 |
0.27 |
0.13 |
0.75 |
0.86 |
| 8 |
E" |
530 |
499 |
0.00 |
0.65 |
0.75 |
0.86 |
| 8 |
E" |
530 |
499 |
0.00 |
0.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4043.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3809.4 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.