Vibrational Frequencies calculated at QCISD/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 |
1305 |
1254 |
422.09 |
|
|
|
| 2 |
A1 |
704 |
676 |
43.83 |
|
|
|
| 3 |
A1 |
433 |
416 |
7.40 |
|
|
|
| 4 |
B1 |
604 |
580 |
72.39 |
|
|
|
| 5 |
B2 |
1533 |
1473 |
244.38 |
|
|
|
| 6 |
B2 |
358 |
344 |
6.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2467.6 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2371.6 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.