Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
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 |
3741 |
3548 |
54.30 |
|
|
|
2 |
A |
2668 |
2530 |
48.77 |
|
|
|
3 |
A |
1256 |
1191 |
46.02 |
|
|
|
4 |
A |
1020 |
967 |
3.79 |
|
|
|
5 |
A |
767 |
728 |
44.25 |
|
|
|
6 |
A |
512 |
486 |
98.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4981.8 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 4724.7 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.