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 |
761 |
761 |
49.20 |
12.93 |
0.00 |
0.00 |
| 2 |
A1 |
609 |
609 |
0.20 |
10.93 |
0.44 |
0.61 |
| 3 |
A1 |
357 |
357 |
27.28 |
0.95 |
0.45 |
0.62 |
| 4 |
A1 |
159 |
159 |
0.78 |
0.40 |
0.72 |
0.83 |
| 5 |
A2 |
356 |
356 |
0.00 |
1.50 |
0.75 |
0.86 |
| 6 |
B1 |
763 |
763 |
88.58 |
4.60 |
0.75 |
0.86 |
| 7 |
B1 |
236 |
236 |
11.77 |
0.02 |
0.75 |
0.86 |
| 8 |
B2 |
664 |
664 |
285.55 |
0.81 |
0.75 |
0.86 |
| 9 |
B2 |
393 |
393 |
12.17 |
1.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2148.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2148.9 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.