Vibrational Frequencies calculated at B2PLYP=FULL/6-31G**
| 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 |
1810 |
1810 |
153.62 |
|
|
|
| 2 |
A1 |
1058 |
1058 |
168.04 |
|
|
|
| 3 |
A1 |
630 |
630 |
3.44 |
|
|
|
| 4 |
A1 |
437 |
437 |
0.50 |
|
|
|
| 5 |
A1 |
264 |
264 |
0.07 |
|
|
|
| 6 |
A2 |
156 |
156 |
0.00 |
|
|
|
| 7 |
B1 |
590 |
590 |
9.56 |
|
|
|
| 8 |
B1 |
328 |
328 |
0.00 |
|
|
|
| 9 |
B2 |
1380 |
1380 |
129.58 |
|
|
|
| 10 |
B2 |
997 |
997 |
132.27 |
|
|
|
| 11 |
B2 |
462 |
462 |
0.87 |
|
|
|
| 12 |
B2 |
189 |
189 |
2.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4150.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4150.2 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.