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 |
A' |
3707 |
3530 |
63.60 |
|
|
|
2 |
A' |
1770 |
1686 |
97.93 |
|
|
|
3 |
A' |
1353 |
1289 |
184.44 |
|
|
|
4 |
A' |
880 |
838 |
143.51 |
|
|
|
5 |
A' |
647 |
616 |
59.78 |
|
|
|
6 |
A" |
578 |
551 |
118.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4467.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4254.4 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.