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 |
Σ |
2843 |
2843 |
23.18 |
60.68 |
0.22 |
0.37 |
| 2 |
Σ |
1187 |
1187 |
45.58 |
57.98 |
0.27 |
0.42 |
| 3 |
Π |
715 |
715 |
0.01 |
1.33 |
0.75 |
0.86 |
| 3 |
Π |
715 |
715 |
0.01 |
1.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2730.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2730.0 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.