Vibrational Frequencies calculated at CISD/6-311G*
| 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 |
760 |
703 |
62.69 |
|
|
|
| 2 |
A1 |
595 |
551 |
0.50 |
|
|
|
| 3 |
A1 |
385 |
356 |
43.00 |
|
|
|
| 4 |
A1 |
178 |
165 |
1.12 |
|
|
|
| 5 |
A2 |
379 |
351 |
0.00 |
|
|
|
| 6 |
B1 |
744 |
688 |
102.57 |
|
|
|
| 7 |
B1 |
259 |
239 |
17.59 |
|
|
|
| 8 |
B2 |
663 |
614 |
358.06 |
|
|
|
| 9 |
B2 |
418 |
387 |
20.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2190.4 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2026.7 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.