Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*
| 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 |
2624 |
2624 |
8.83 |
|
|
|
| 2 |
A |
916 |
916 |
0.20 |
|
|
|
| 3 |
A |
493 |
493 |
0.14 |
|
|
|
| 4 |
A |
441 |
441 |
20.95 |
|
|
|
| 5 |
B |
2625 |
2625 |
14.11 |
|
|
|
| 6 |
B |
915 |
915 |
10.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4006.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4006.9 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.