Vibrational Frequencies calculated at TPSSh/3-21G*
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' |
1927 |
1861 |
0.00 |
|
|
|
2 |
A2" |
700 |
676 |
163.48 |
|
|
|
3 |
E' |
1936 |
1870 |
237.35 |
|
|
|
3 |
E' |
1936 |
1870 |
237.39 |
|
|
|
4 |
E' |
762 |
736 |
122.08 |
|
|
|
4 |
E' |
762 |
736 |
122.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4011.6 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 3874.0 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.