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 |
687 |
687 |
50.51 |
14.48 |
0.00 |
0.01 |
| 2 |
A1 |
558 |
558 |
1.55 |
11.82 |
0.52 |
0.69 |
| 3 |
A1 |
336 |
336 |
28.76 |
1.39 |
0.42 |
0.59 |
| 4 |
A1 |
154 |
154 |
0.96 |
0.58 |
0.70 |
0.82 |
| 5 |
A2 |
332 |
332 |
0.00 |
2.13 |
0.75 |
0.86 |
| 6 |
B1 |
673 |
673 |
89.74 |
5.29 |
0.75 |
0.86 |
| 7 |
B1 |
221 |
221 |
13.37 |
0.05 |
0.75 |
0.86 |
| 8 |
B2 |
635 |
635 |
293.65 |
0.81 |
0.75 |
0.86 |
| 9 |
B2 |
369 |
369 |
11.81 |
1.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1982.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1982.5 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.