Vibrational Frequencies calculated at QCISD/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 |
A1 |
2468 |
2372 |
102.31 |
|
|
|
2 |
A1 |
927 |
891 |
72.62 |
|
|
|
3 |
A1 |
439 |
422 |
83.45 |
|
|
|
4 |
E |
1128 |
1084 |
245.80 |
|
|
|
4 |
E |
1128 |
1084 |
245.80 |
|
|
|
5 |
E |
916 |
881 |
39.63 |
|
|
|
5 |
E |
916 |
881 |
39.63 |
|
|
|
6 |
E |
324 |
311 |
15.23 |
|
|
|
6 |
E |
324 |
311 |
15.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4284.9 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4118.3 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.