Vibrational Frequencies calculated at TPSSh/aug-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 |
3297 |
3189 |
6.84 |
|
|
|
2 |
A1 |
1616 |
1563 |
32.30 |
|
|
|
3 |
A1 |
1413 |
1367 |
16.54 |
|
|
|
4 |
B1 |
731 |
707 |
155.54 |
|
|
|
5 |
B2 |
3351 |
3242 |
1.08 |
|
|
|
6 |
B2 |
1006 |
973 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5706.5 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 5519.9 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.