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' |
1131 |
1082 |
178.41 |
|
|
|
2 |
A' |
846 |
810 |
223.65 |
|
|
|
3 |
A' |
475 |
455 |
1.08 |
|
|
|
4 |
A' |
354 |
338 |
0.03 |
|
|
|
5 |
A' |
277 |
265 |
0.21 |
|
|
|
6 |
A' |
167 |
160 |
0.05 |
|
|
|
7 |
A" |
785 |
751 |
219.93 |
|
|
|
8 |
A" |
318 |
304 |
0.01 |
|
|
|
9 |
A" |
206 |
197 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2278.1 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2181.0 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.