Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
| 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' |
1760 |
1760 |
175.36 |
|
|
|
| 2 |
A' |
962 |
962 |
6.86 |
|
|
|
| 3 |
A' |
812 |
812 |
48.35 |
|
|
|
| 4 |
A' |
414 |
414 |
129.55 |
|
|
|
| 5 |
A' |
279 |
279 |
3.26 |
|
|
|
| 6 |
A" |
393 |
393 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2309.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2309.9 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.