Vibrational Frequencies calculated at CISD/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 |
1329 |
1242 |
458.49 |
|
|
|
| 2 |
A1 |
717 |
670 |
46.33 |
|
|
|
| 3 |
A1 |
439 |
410 |
8.69 |
|
|
|
| 4 |
B1 |
614 |
574 |
83.68 |
|
|
|
| 5 |
B2 |
1561 |
1458 |
270.14 |
|
|
|
| 6 |
B2 |
362 |
339 |
7.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2510.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2346.2 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.