Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
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' |
1922 |
1855 |
347.25 |
|
|
|
2 |
A' |
1123 |
1084 |
380.24 |
|
|
|
3 |
A' |
754 |
727 |
100.57 |
|
|
|
4 |
A' |
487 |
469 |
1.07 |
|
|
|
5 |
A' |
401 |
387 |
0.87 |
|
|
|
6 |
A" |
669 |
646 |
14.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2677.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2583.8 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.