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 |
1097 |
1097 |
510.46 |
2.03 |
0.74 |
0.85 |
2 |
A1 |
755 |
755 |
54.02 |
5.16 |
0.01 |
0.02 |
3 |
A1 |
342 |
342 |
0.55 |
6.35 |
0.27 |
0.43 |
4 |
E |
1267 |
1267 |
261.96 |
0.61 |
0.75 |
0.86 |
4 |
E |
1267 |
1267 |
261.95 |
0.61 |
0.75 |
0.86 |
5 |
E |
541 |
541 |
2.11 |
1.07 |
0.75 |
0.86 |
5 |
E |
541 |
541 |
2.11 |
1.07 |
0.75 |
0.86 |
6 |
E |
302 |
302 |
0.04 |
1.15 |
0.75 |
0.86 |
6 |
E |
302 |
302 |
0.04 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3207.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3207.6 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.