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' |
2693 |
2537 |
0.00 |
|
|
|
| 2 |
A2" |
1225 |
1154 |
137.14 |
|
|
|
| 3 |
E' |
2814 |
2651 |
174.89 |
|
|
|
| 3 |
E' |
2814 |
2651 |
174.89 |
|
|
|
| 4 |
E' |
1305 |
1230 |
29.72 |
|
|
|
| 4 |
E' |
1305 |
1230 |
29.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6077.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5726.5 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.