Vibrational Frequencies calculated at MP4=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 |
1804 |
1735 |
|
|
|
|
| 2 |
A1 |
873 |
840 |
|
|
|
|
| 3 |
A1 |
797 |
767 |
|
|
|
|
| 4 |
A1 |
530 |
510 |
|
|
|
|
| 5 |
B1 |
779 |
749 |
|
|
|
|
| 6 |
B1 |
165 |
159 |
|
|
|
|
| 7 |
B2 |
977 |
939 |
|
|
|
|
| 8 |
B2 |
666 |
640 |
|
|
|
|
| 9 |
B2 |
492 |
473 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3541.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3405.4 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.