Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
1356 |
1356 |
222.84 |
|
|
|
| 2 |
A1 |
725 |
725 |
63.45 |
|
|
|
| 3 |
A1 |
561 |
561 |
5.82 |
|
|
|
| 4 |
A1 |
527 |
527 |
29.49 |
|
|
|
| 5 |
A1 |
157 |
157 |
0.00 |
|
|
|
| 6 |
A2 |
522 |
522 |
0.00 |
|
|
|
| 7 |
B1 |
857 |
857 |
261.08 |
|
|
|
| 8 |
B1 |
521 |
521 |
23.43 |
|
|
|
| 9 |
B1 |
255 |
255 |
0.04 |
|
|
|
| 10 |
B2 |
797 |
797 |
475.90 |
|
|
|
| 11 |
B2 |
596 |
596 |
24.97 |
|
|
|
| 12 |
B2 |
513 |
513 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3693.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3693.6 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.