Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
368 |
343 |
0.00 |
|
|
|
| 2 |
Ag |
695 |
648 |
0.00 |
|
|
|
| 3 |
B1u |
688 |
641 |
309.29 |
|
|
|
| 4 |
B2u |
583 |
543 |
301.30 |
|
|
|
| 5 |
B3g |
590 |
549 |
0.00 |
|
|
|
| 6 |
B3u |
313 |
291 |
221.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1617.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1507.3 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.