Vibrational Frequencies calculated at QCISD/6-31G*
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' |
1159 |
1104 |
283.36 |
|
|
|
2 |
A' |
908 |
865 |
377.35 |
|
|
|
3 |
A' |
645 |
615 |
14.51 |
|
|
|
4 |
A' |
449 |
428 |
0.51 |
|
|
|
5 |
A' |
335 |
319 |
0.04 |
|
|
|
6 |
A' |
224 |
213 |
0.04 |
|
|
|
7 |
A" |
1239 |
1180 |
191.78 |
|
|
|
8 |
A" |
412 |
392 |
0.64 |
|
|
|
9 |
A" |
299 |
284 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2834.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2699.3 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.