Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
1233 |
1157 |
192.16 |
|
|
|
| 2 |
A1 |
578 |
542 |
124.42 |
|
|
|
| 3 |
A1 |
406 |
381 |
0.35 |
|
|
|
| 4 |
A1 |
211 |
198 |
0.02 |
|
|
|
| 5 |
A2 |
274 |
257 |
0.00 |
|
|
|
| 6 |
B1 |
614 |
576 |
328.96 |
|
|
|
| 7 |
B1 |
385 |
362 |
0.49 |
|
|
|
| 8 |
B2 |
1481 |
1390 |
231.01 |
|
|
|
| 9 |
B2 |
366 |
343 |
10.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2773.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2603.5 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.