Vibrational Frequencies calculated at TPSSh/cc-pVDZ
| 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' |
1981 |
1927 |
0.00 |
|
|
|
| 2 |
A2" |
720 |
700 |
179.65 |
|
|
|
| 3 |
E' |
1985 |
1930 |
257.31 |
|
|
|
| 3 |
E' |
1985 |
1930 |
257.28 |
|
|
|
| 4 |
E' |
762 |
741 |
146.08 |
|
|
|
| 4 |
E' |
762 |
741 |
146.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4097.4 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 3984.3 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.