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 |
Ag |
882 |
882 |
0.00 |
|
|
|
| 2 |
Ag |
625 |
625 |
0.00 |
|
|
|
| 3 |
B1u |
655 |
655 |
1.32 |
|
|
|
| 4 |
B2u |
732 |
732 |
19.43 |
|
|
|
| 5 |
B3g |
900 |
900 |
0.00 |
|
|
|
| 6 |
B3u |
452 |
452 |
26.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2122.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2122.4 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.