Vibrational Frequencies calculated at CCD/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3889 |
3687 |
60.65 |
|
|
|
2 |
A |
2707 |
2566 |
22.68 |
|
|
|
3 |
A |
1198 |
1136 |
39.46 |
|
|
|
4 |
A |
1060 |
1005 |
4.25 |
|
|
|
5 |
A |
784 |
743 |
48.00 |
|
|
|
6 |
A |
476 |
451 |
97.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5057.0 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4794.0 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.