Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3352 |
3352 |
0.08 |
|
|
|
| 2 |
A' |
3243 |
3243 |
3.92 |
|
|
|
| 3 |
A' |
1744 |
1744 |
138.82 |
|
|
|
| 4 |
A' |
1436 |
1436 |
4.65 |
|
|
|
| 5 |
A' |
1227 |
1227 |
193.66 |
|
|
|
| 6 |
A' |
975 |
975 |
32.32 |
|
|
|
| 7 |
A' |
701 |
701 |
47.80 |
|
|
|
| 8 |
A' |
434 |
434 |
1.25 |
|
|
|
| 9 |
A' |
375 |
375 |
0.14 |
|
|
|
| 10 |
A" |
852 |
852 |
61.88 |
|
|
|
| 11 |
A" |
733 |
733 |
0.71 |
|
|
|
| 12 |
A" |
530 |
530 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7800.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7800.9 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.