Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
| 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' |
3756 |
3576 |
67.22 |
|
|
|
| 2 |
A' |
770 |
733 |
0.00 |
|
|
|
| 3 |
A' |
511 |
487 |
0.01 |
|
|
|
| 4 |
A" |
296 |
282 |
518.71 |
|
|
|
| 5 |
A" |
248 |
236 |
179.35 |
|
|
|
| 6 |
E' |
3756 |
3576 |
67.22 |
|
|
|
| 6 |
E' |
3754 |
3574 |
0.00 |
|
|
|
| 7 |
E' |
1030 |
980 |
82.28 |
|
|
|
| 7 |
E' |
1030 |
980 |
82.32 |
|
|
|
| 8 |
E' |
526 |
500 |
320.83 |
|
|
|
| 8 |
E' |
525 |
500 |
320.86 |
|
|
|
| 9 |
E' |
267 |
255 |
0.00 |
|
|
|
| 9 |
E' |
267 |
254 |
0.00 |
|
|
|
| 10 |
E" |
273 |
260 |
40.73 |
|
|
|
| 10 |
E" |
273 |
260 |
40.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8640.9 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 8226.2 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.