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' |
2549 |
2455 |
0.00 |
|
|
|
| 2 |
A2" |
1154 |
1112 |
98.15 |
|
|
|
| 3 |
E' |
2680 |
2581 |
145.79 |
|
|
|
| 3 |
E' |
2680 |
2581 |
146.03 |
|
|
|
| 4 |
E' |
1213 |
1169 |
16.86 |
|
|
|
| 4 |
E' |
1213 |
1169 |
16.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5745.2 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5533.7 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.