Vibrational Frequencies calculated at QCISD/6-311G*
| 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' |
1813 |
1736 |
246.97 |
|
|
|
| 2 |
A' |
885 |
847 |
174.03 |
|
|
|
| 3 |
A' |
656 |
628 |
236.20 |
|
|
|
| 4 |
A' |
420 |
402 |
17.28 |
|
|
|
| 5 |
A' |
245 |
235 |
0.00 |
|
|
|
| 6 |
A" |
166 |
159 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2092.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2003.4 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.