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 |
A' |
3158 |
3158 |
14.89 |
|
|
|
| 2 |
A' |
1504 |
1504 |
6.03 |
|
|
|
| 3 |
A' |
1186 |
1186 |
113.76 |
|
|
|
| 4 |
A' |
651 |
651 |
41.21 |
|
|
|
| 5 |
A" |
3315 |
3315 |
20.24 |
|
|
|
| 6 |
A" |
1199 |
1199 |
8.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5506.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5506.7 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.