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' |
3141 |
3141 |
0.00 |
118.99 |
0.14 |
0.25 |
| 2 |
A2" |
460 |
460 |
96.21 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
3324 |
3324 |
8.35 |
34.07 |
0.75 |
0.86 |
| 3 |
E' |
3324 |
3324 |
8.35 |
34.07 |
0.75 |
0.86 |
| 4 |
E' |
1436 |
1436 |
3.79 |
2.10 |
0.75 |
0.86 |
| 4 |
E' |
1436 |
1436 |
3.79 |
2.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6560.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6560.8 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.