Vibrational Frequencies calculated at QCISD(T)/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 |
A1' |
1922 |
1851 |
|
|
|
|
2 |
A2" |
708 |
682 |
|
|
|
|
3 |
E' |
1935 |
1863 |
|
|
|
|
3 |
E' |
1935 |
1863 |
|
|
|
|
4 |
E' |
783 |
754 |
|
|
|
|
4 |
E' |
783 |
753 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4032.2 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 3882.2 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.