Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| 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 |
1894 |
1894 |
426.37 |
|
|
|
| 2 |
A1 |
1113 |
1113 |
135.10 |
|
|
|
| 3 |
A1 |
858 |
858 |
158.91 |
|
|
|
| 4 |
A1 |
731 |
731 |
84.23 |
|
|
|
| 5 |
B1 |
778 |
778 |
36.41 |
|
|
|
| 6 |
B1 |
297 |
297 |
76.35 |
|
|
|
| 7 |
B2 |
1210 |
1210 |
439.10 |
|
|
|
| 8 |
B2 |
732 |
732 |
82.33 |
|
|
|
| 9 |
B2 |
564 |
564 |
3.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4087.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4087.3 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.