Vibrational Frequencies calculated at B2PLYP=FULLultrafine/STO-3G
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 |
1104 |
1104 |
7.57 |
|
|
|
2 |
A |
717 |
717 |
19.17 |
|
|
|
3 |
A |
348 |
348 |
1.41 |
|
|
|
4 |
A |
122 |
122 |
0.28 |
|
|
|
5 |
B |
746 |
746 |
61.00 |
|
|
|
6 |
B |
453 |
453 |
16.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1744.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1744.5 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.