Vibrational Frequencies calculated at QCISD/cc-pVTZ
| 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' |
1774 |
1695 |
384.56 |
|
|
|
| 2 |
A' |
1364 |
1303 |
282.97 |
|
|
|
| 3 |
A' |
859 |
821 |
247.51 |
|
|
|
| 4 |
A' |
800 |
764 |
0.68 |
|
|
|
| 5 |
A' |
648 |
619 |
48.56 |
|
|
|
| 6 |
A' |
420 |
401 |
0.51 |
|
|
|
| 7 |
A' |
229 |
219 |
0.21 |
|
|
|
| 8 |
A" |
777 |
742 |
12.98 |
|
|
|
| 9 |
A" |
111 |
106 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3490.6 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3335.3 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.