Vibrational Frequencies calculated at TPSSh/6-311G*
| 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' |
1987 |
1914 |
0.00 |
|
|
|
| 2 |
A2" |
721 |
694 |
192.06 |
|
|
|
| 3 |
E' |
1992 |
1918 |
261.77 |
|
|
|
| 3 |
E' |
1992 |
1918 |
261.77 |
|
|
|
| 4 |
E' |
761 |
733 |
155.02 |
|
|
|
| 4 |
E' |
761 |
733 |
155.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4106.8 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3955.7 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.