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 |
1763 |
1763 |
16.34 |
|
|
|
| 2 |
A1 |
1175 |
1175 |
349.39 |
|
|
|
| 3 |
A1 |
568 |
568 |
0.92 |
|
|
|
| 4 |
A1 |
336 |
336 |
2.89 |
|
|
|
| 5 |
A1 |
173 |
173 |
1.38 |
|
|
|
| 6 |
A2 |
548 |
548 |
0.00 |
|
|
|
| 7 |
A2 |
148 |
148 |
0.00 |
|
|
|
| 8 |
B1 |
347 |
347 |
0.38 |
|
|
|
| 9 |
B2 |
1215 |
1215 |
25.71 |
|
|
|
| 10 |
B2 |
965 |
965 |
192.95 |
|
|
|
| 11 |
B2 |
435 |
435 |
0.14 |
|
|
|
| 12 |
B2 |
421 |
421 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4045.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4045.6 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.