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' |
1777 |
1701 |
230.41 |
|
|
|
2 |
A' |
889 |
851 |
9.85 |
|
|
|
3 |
A' |
650 |
622 |
83.77 |
|
|
|
4 |
A' |
542 |
519 |
64.84 |
|
|
|
5 |
A' |
260 |
249 |
0.12 |
|
|
|
6 |
A" |
368 |
352 |
1.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2242.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2147.1 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.