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' |
3870 |
3870 |
97.12 |
|
|
|
| 2 |
A' |
3260 |
3260 |
4.75 |
|
|
|
| 3 |
A' |
3126 |
3126 |
5.86 |
|
|
|
| 4 |
A' |
1699 |
1699 |
3.03 |
|
|
|
| 5 |
A' |
1461 |
1461 |
17.58 |
|
|
|
| 6 |
A' |
1362 |
1362 |
84.80 |
|
|
|
| 7 |
A' |
1190 |
1190 |
11.53 |
|
|
|
| 8 |
A' |
936 |
936 |
114.87 |
|
|
|
| 9 |
A' |
537 |
537 |
5.99 |
|
|
|
| 10 |
A" |
971 |
971 |
35.80 |
|
|
|
| 11 |
A" |
806 |
806 |
6.20 |
|
|
|
| 12 |
A" |
432 |
432 |
138.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9825.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9825.3 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.