Vibrational Frequencies calculated at QCISD/6-31+G**
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 |
561 |
530 |
0.03 |
|
|
|
2 |
A1 |
366 |
346 |
0.25 |
|
|
|
3 |
E |
698 |
660 |
55.23 |
|
|
|
3 |
E |
698 |
660 |
55.23 |
|
|
|
4 |
E |
268 |
253 |
0.38 |
|
|
|
4 |
E |
268 |
253 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1429.6 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1351.6 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.