Vibrational Frequencies calculated at MP2/6-31G*
| 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 |
2666 |
2514 |
0.00 |
|
|
|
| 2 |
A1 |
1268 |
1196 |
0.00 |
|
|
|
| 3 |
A1 |
882 |
832 |
0.00 |
|
|
|
| 4 |
B1 |
528 |
498 |
0.00 |
|
|
|
| 5 |
B2 |
2647 |
2496 |
80.27 |
|
|
|
| 6 |
B2 |
1208 |
1139 |
14.07 |
|
|
|
| 7 |
E |
2726 |
2571 |
85.90 |
|
|
|
| 7 |
E |
2726 |
2571 |
85.90 |
|
|
|
| 8 |
E |
1034 |
975 |
28.48 |
|
|
|
| 8 |
E |
1034 |
975 |
28.48 |
|
|
|
| 9 |
E |
454 |
428 |
4.43 |
|
|
|
| 9 |
E |
454 |
428 |
4.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8812.7 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8310.3 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.