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 |
1645 |
1544 |
0.00 |
|
|
|
| 2 |
A1 |
745 |
699 |
0.00 |
|
|
|
| 3 |
A1 |
395 |
371 |
0.00 |
|
|
|
| 4 |
B1 |
162 |
152 |
0.00 |
|
|
|
| 5 |
B2 |
2203 |
2068 |
821.87 |
|
|
|
| 6 |
B2 |
1089 |
1022 |
478.77 |
|
|
|
| 7 |
B2 |
579 |
543 |
19.62 |
|
|
|
| 8 |
E |
1348 |
1265 |
275.09 |
|
|
|
| 8 |
E |
1348 |
1265 |
275.09 |
|
|
|
| 9 |
E |
619 |
581 |
35.76 |
|
|
|
| 9 |
E |
619 |
581 |
35.76 |
|
|
|
| 10 |
E |
558 |
523 |
0.70 |
|
|
|
| 10 |
E |
558 |
523 |
0.70 |
|
|
|
| 11 |
E |
78 |
73 |
0.01 |
|
|
|
| 11 |
E |
78 |
73 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6010.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5641.8 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.