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 |
A' |
1367 |
1314 |
123.02 |
|
|
|
| 2 |
A' |
805 |
774 |
23.70 |
|
|
|
| 3 |
A' |
610 |
586 |
16.32 |
|
|
|
| 4 |
A' |
573 |
551 |
36.77 |
|
|
|
| 5 |
A' |
241 |
232 |
0.05 |
|
|
|
| 6 |
A" |
289 |
278 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1942.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1867.1 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.