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' |
1884 |
1744 |
237.16 |
|
|
|
2 |
A' |
955 |
884 |
39.52 |
|
|
|
3 |
A' |
745 |
690 |
176.05 |
|
|
|
4 |
A' |
699 |
647 |
26.05 |
|
|
|
5 |
A' |
290 |
269 |
0.03 |
|
|
|
6 |
A" |
370 |
343 |
2.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2471.4 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2288.0 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.