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 |
3217 |
3070 |
14.14 |
|
|
|
2 |
A |
1353 |
1291 |
66.63 |
|
|
|
3 |
A |
1201 |
1146 |
188.24 |
|
|
|
4 |
A |
880 |
840 |
50.99 |
|
|
|
5 |
A |
786 |
750 |
32.99 |
|
|
|
6 |
A |
415 |
396 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3926.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3746.0 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.