Vibrational Frequencies calculated at MP4/6-31G*
| 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 |
3201 |
3056 |
|
|
|
|
| 2 |
A1 |
533 |
509 |
|
|
|
|
| 3 |
A1 |
223 |
213 |
|
|
|
|
| 4 |
E |
1177 |
1124 |
|
|
|
|
| 4 |
E |
1177 |
1124 |
|
|
|
|
| 5 |
E |
656 |
627 |
|
|
|
|
| 5 |
E |
656 |
627 |
|
|
|
|
| 6 |
E |
159 |
152 |
|
|
|
|
| 6 |
E |
159 |
152 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3971.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3791.9 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.