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 |
A' |
1491 |
1393 |
189.12 |
|
|
|
| 2 |
A' |
1157 |
1081 |
294.54 |
|
|
|
| 3 |
A' |
865 |
808 |
160.36 |
|
|
|
| 4 |
A' |
792 |
740 |
26.13 |
|
|
|
| 5 |
A' |
640 |
598 |
5.82 |
|
|
|
| 6 |
A' |
406 |
380 |
0.33 |
|
|
|
| 7 |
A' |
230 |
215 |
0.50 |
|
|
|
| 8 |
A" |
677 |
632 |
18.81 |
|
|
|
| 9 |
A" |
99 |
93 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3178.1 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2969.7 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.