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 |
A' |
1089 |
1026 |
132.89 |
|
|
|
2 |
A' |
444 |
418 |
71.90 |
|
|
|
3 |
A' |
306 |
288 |
14.33 |
|
|
|
4 |
A' |
187 |
176 |
1.12 |
|
|
|
5 |
A" |
421 |
397 |
140.48 |
|
|
|
6 |
A" |
275 |
259 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1360.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1282.0 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.