Vibrational Frequencies calculated at TPSSh/cc-pVTZ
| 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' |
1991 |
1928 |
0.00 |
|
|
|
| 2 |
A2" |
729 |
706 |
177.90 |
|
|
|
| 3 |
E' |
1996 |
1933 |
248.80 |
|
|
|
| 3 |
E' |
1996 |
1933 |
248.78 |
|
|
|
| 4 |
E' |
761 |
737 |
147.52 |
|
|
|
| 4 |
E' |
761 |
737 |
147.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4117.0 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 3986.5 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.