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 |
3759 |
3759 |
63.04 |
|
|
|
2 |
A |
3518 |
3518 |
21.01 |
|
|
|
3 |
A |
1652 |
1652 |
65.59 |
|
|
|
4 |
A |
1414 |
1414 |
57.18 |
|
|
|
5 |
A |
1195 |
1195 |
133.59 |
|
|
|
6 |
A |
1067 |
1067 |
61.42 |
|
|
|
7 |
A |
717 |
717 |
41.78 |
|
|
|
8 |
A |
601 |
601 |
1.37 |
|
|
|
9 |
A |
523 |
523 |
337.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7222.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7222.7 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.