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 |
1696 |
1657 |
|
|
|
|
| 2 |
A1 |
940 |
918 |
|
|
|
|
| 3 |
A1 |
358 |
350 |
|
|
|
|
| 4 |
A1 |
210 |
205 |
|
|
|
|
| 5 |
A2 |
236 |
231 |
|
|
|
|
| 6 |
B1 |
132 |
129 |
|
|
|
|
| 7 |
B2 |
1647 |
1609 |
|
|
|
|
| 8 |
B2 |
666 |
651 |
|
|
|
|
| 9 |
B2 |
246 |
240 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3064.9 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 2994.1 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.