Vibrational Frequencies calculated at B2PLYP=FULLultrafine/Def2TZVPP
| 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' |
3168 |
3168 |
12.16 |
|
|
|
| 2 |
A' |
1490 |
1490 |
5.15 |
|
|
|
| 3 |
A' |
1189 |
1189 |
118.88 |
|
|
|
| 4 |
A' |
564 |
564 |
47.52 |
|
|
|
| 5 |
A" |
3326 |
3326 |
7.78 |
|
|
|
| 6 |
A" |
1186 |
1186 |
7.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5461.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5461.7 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.