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 |
3501 |
3501 |
2.22 |
|
|
|
| 2 |
A1 |
2210 |
2210 |
2150.00 |
|
|
|
| 3 |
A1 |
1157 |
1157 |
117.44 |
|
|
|
| 4 |
A1 |
208 |
208 |
35.55 |
|
|
|
| 5 |
E |
3628 |
3628 |
13.28 |
|
|
|
| 5 |
E |
3628 |
3628 |
13.28 |
|
|
|
| 6 |
E |
1676 |
1676 |
24.82 |
|
|
|
| 6 |
E |
1676 |
1676 |
24.82 |
|
|
|
| 7 |
E |
866 |
866 |
61.18 |
|
|
|
| 7 |
E |
866 |
866 |
61.18 |
|
|
|
| 8 |
E |
272 |
272 |
17.07 |
|
|
|
| 8 |
E |
272 |
272 |
17.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9980.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9980.0 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.