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' |
3962 |
3962 |
0.08 |
|
|
|
| 2 |
A' |
730 |
730 |
0.00 |
|
|
|
| 3 |
A' |
433 |
433 |
0.01 |
|
|
|
| 4 |
A" |
387 |
387 |
857.17 |
|
|
|
| 5 |
A" |
283 |
283 |
4.56 |
|
|
|
| 6 |
E' |
3962 |
3962 |
138.52 |
|
|
|
| 6 |
E' |
3962 |
3962 |
138.48 |
|
|
|
| 7 |
E' |
975 |
975 |
126.13 |
|
|
|
| 7 |
E' |
975 |
975 |
126.15 |
|
|
|
| 8 |
E' |
424 |
424 |
353.45 |
|
|
|
| 8 |
E' |
423 |
423 |
353.37 |
|
|
|
| 9 |
E' |
242 |
242 |
67.41 |
|
|
|
| 9 |
E' |
242 |
242 |
67.45 |
|
|
|
| 10 |
E" |
349 |
349 |
0.00 |
|
|
|
| 10 |
E" |
349 |
349 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8848.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8848.1 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.