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 |
A1 |
3516 |
3516 |
3.16 |
|
|
|
| 2 |
A1 |
1997 |
1997 |
2195.94 |
|
|
|
| 3 |
A1 |
1197 |
1197 |
121.12 |
|
|
|
| 4 |
A1 |
225 |
225 |
42.07 |
|
|
|
| 5 |
E |
3644 |
3644 |
11.24 |
|
|
|
| 5 |
E |
3644 |
3644 |
11.24 |
|
|
|
| 6 |
E |
1746 |
1746 |
35.92 |
|
|
|
| 6 |
E |
1746 |
1746 |
35.92 |
|
|
|
| 7 |
E |
909 |
909 |
75.62 |
|
|
|
| 7 |
E |
909 |
909 |
75.62 |
|
|
|
| 8 |
E |
287 |
287 |
16.61 |
|
|
|
| 8 |
E |
287 |
287 |
16.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10053.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10053.5 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.