Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pV(T+d)Z
| 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 |
886 |
886 |
117.42 |
|
|
|
| 2 |
A1 |
558 |
558 |
3.70 |
|
|
|
| 3 |
A1 |
523 |
523 |
20.21 |
|
|
|
| 4 |
A1 |
225 |
225 |
0.73 |
|
|
|
| 5 |
A2 |
459 |
459 |
0.00 |
|
|
|
| 6 |
B1 |
857 |
857 |
176.03 |
|
|
|
| 7 |
B1 |
348 |
348 |
9.83 |
|
|
|
| 8 |
B2 |
748 |
748 |
613.05 |
|
|
|
| 9 |
B2 |
528 |
528 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2565.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2565.8 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.