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' |
3322 |
3104 |
1.85 |
|
|
|
2 |
A' |
1696 |
1585 |
26.89 |
|
|
|
3 |
A' |
1262 |
1179 |
69.51 |
|
|
|
4 |
A' |
973 |
909 |
5.27 |
|
|
|
5 |
A" |
3426 |
3201 |
3.87 |
|
|
|
6 |
A" |
1296 |
1211 |
1.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5987.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5594.6 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.