Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
3558 |
3385 |
0.31 |
|
|
|
| 2 |
A1 |
1775 |
1689 |
277.18 |
|
|
|
| 3 |
A1 |
1301 |
1238 |
46.84 |
|
|
|
| 4 |
A1 |
920 |
875 |
17.52 |
|
|
|
| 5 |
A1 |
529 |
504 |
5.95 |
|
|
|
| 6 |
A2 |
502 |
478 |
0.00 |
|
|
|
| 7 |
B1 |
746 |
709 |
67.94 |
|
|
|
| 8 |
B1 |
595 |
566 |
303.58 |
|
|
|
| 9 |
B2 |
3557 |
3384 |
90.15 |
|
|
|
| 10 |
B2 |
1513 |
1439 |
75.95 |
|
|
|
| 11 |
B2 |
1076 |
1023 |
502.28 |
|
|
|
| 12 |
B2 |
589 |
560 |
55.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8330.4 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7924.8 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.