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' |
3201 |
2991 |
36.73 |
|
|
|
2 |
A' |
1868 |
1745 |
174.13 |
|
|
|
3 |
A' |
1497 |
1399 |
4.81 |
|
|
|
4 |
A' |
1148 |
1073 |
175.23 |
|
|
|
5 |
A' |
679 |
635 |
23.77 |
|
|
|
6 |
A" |
1092 |
1021 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4742.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4431.7 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.