Vibrational Frequencies calculated at QCISD/6-31G**
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 |
1892 |
1781 |
281.07 |
|
|
|
2 |
A1 |
423 |
398 |
7.10 |
|
|
|
3 |
A1 |
187 |
176 |
0.17 |
|
|
|
4 |
B1 |
518 |
488 |
4.57 |
|
|
|
5 |
B2 |
760 |
716 |
447.69 |
|
|
|
6 |
B2 |
347 |
327 |
1.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2063.5 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1942.5 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.