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 |
A' |
2677 |
2677 |
101.25 |
197.95 |
0.37 |
0.54 |
| 2 |
A' |
1903 |
1903 |
68.43 |
15.84 |
0.56 |
0.72 |
| 3 |
A' |
1139 |
1139 |
39.64 |
12.42 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2859.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2859.6 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.