Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
| 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 |
1775 |
1775 |
17.68 |
|
|
|
| 2 |
A1 |
1203 |
1203 |
290.25 |
|
|
|
| 3 |
A1 |
574 |
574 |
1.22 |
|
|
|
| 4 |
A1 |
330 |
330 |
2.48 |
|
|
|
| 5 |
A1 |
168 |
168 |
1.24 |
|
|
|
| 6 |
A2 |
560 |
560 |
0.00 |
|
|
|
| 7 |
A2 |
150 |
150 |
0.00 |
|
|
|
| 8 |
B1 |
356 |
356 |
0.72 |
|
|
|
| 9 |
B2 |
1244 |
1244 |
30.92 |
|
|
|
| 10 |
B2 |
970 |
970 |
158.55 |
|
|
|
| 11 |
B2 |
435 |
435 |
0.12 |
|
|
|
| 12 |
B2 |
419 |
419 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4091.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4091.2 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.