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 |
1976 |
1846 |
314.63 |
|
|
|
| 2 |
A1 |
1174 |
1097 |
179.53 |
|
|
|
| 3 |
A1 |
830 |
775 |
123.89 |
|
|
|
| 4 |
A1 |
726 |
678 |
77.11 |
|
|
|
| 5 |
B1 |
758 |
708 |
67.84 |
|
|
|
| 6 |
B1 |
295 |
276 |
89.50 |
|
|
|
| 7 |
B2 |
1216 |
1136 |
287.41 |
|
|
|
| 8 |
B2 |
726 |
679 |
80.58 |
|
|
|
| 9 |
B2 |
564 |
527 |
4.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4131.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3860.7 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.