Vibrational Frequencies calculated at B2PLYP=FULL/SDD
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2996 |
2996 |
72.68 |
|
|
|
| 2 |
A1 |
1662 |
1662 |
40.19 |
|
|
|
| 3 |
A1 |
1519 |
1519 |
23.95 |
|
|
|
| 4 |
B1 |
1196 |
1196 |
15.58 |
|
|
|
| 5 |
B2 |
3081 |
3081 |
125.92 |
|
|
|
| 6 |
B2 |
1250 |
1250 |
5.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5851.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5851.5 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.