Vibrational Frequencies calculated at CISD/6-31G(2df,p)
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' |
1994 |
1994 |
301.43 |
|
|
|
2 |
A' |
1936 |
1936 |
434.81 |
|
|
|
3 |
A' |
1525 |
1525 |
142.34 |
|
|
|
4 |
A' |
885 |
885 |
9.03 |
|
|
|
5 |
A' |
818 |
818 |
48.32 |
|
|
|
6 |
A' |
390 |
390 |
42.09 |
|
|
|
7 |
A' |
325 |
325 |
1.34 |
|
|
|
8 |
A" |
631 |
631 |
18.25 |
|
|
|
9 |
A" |
141 |
141 |
0.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4322.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4322.8 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.