Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A |
3817 |
3648 |
74.54 |
|
|
|
2 |
A |
2648 |
2531 |
16.78 |
|
|
|
3 |
A |
1215 |
1161 |
41.22 |
|
|
|
4 |
A |
1024 |
978 |
1.86 |
|
|
|
5 |
A |
773 |
738 |
52.06 |
|
|
|
6 |
A |
484 |
462 |
76.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4979.9 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4759.8 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.