Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
795 |
747 |
65.00 |
|
|
|
| 2 |
A |
590 |
553 |
0.15 |
|
|
|
| 3 |
A |
276 |
259 |
0.36 |
|
|
|
| 4 |
A |
183 |
171 |
3.71 |
|
|
|
| 5 |
B |
771 |
724 |
146.77 |
|
|
|
| 6 |
B |
319 |
299 |
14.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1466.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1376.3 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.