Vibrational Frequencies calculated at CISD/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
831 |
770 |
75.59 |
|
|
|
| 2 |
A |
605 |
560 |
0.01 |
|
|
|
| 3 |
A |
282 |
261 |
0.19 |
|
|
|
| 4 |
A |
185 |
171 |
3.97 |
|
|
|
| 5 |
B |
805 |
745 |
159.43 |
|
|
|
| 6 |
B |
329 |
305 |
14.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1518.8 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1406.1 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.