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' |
2787 |
2604 |
0.09 |
|
|
|
2 |
A' |
2342 |
2189 |
1.42 |
|
|
|
3 |
A' |
1069 |
999 |
16.65 |
|
|
|
4 |
A' |
708 |
662 |
2.04 |
|
|
|
5 |
A' |
404 |
378 |
3.89 |
|
|
|
6 |
A" |
444 |
415 |
1.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3877.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3622.9 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.