Vibrational Frequencies calculated at MP3=FULL/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 |
2782 |
2611 |
81.71 |
|
|
|
| 2 |
A1 |
770 |
723 |
39.22 |
|
|
|
| 3 |
A1 |
308 |
289 |
1.43 |
|
|
|
| 4 |
B1 |
823 |
772 |
19.26 |
|
|
|
| 5 |
B2 |
1165 |
1093 |
249.04 |
|
|
|
| 6 |
B2 |
950 |
891 |
217.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3399.1 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3189.4 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.