Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
876 |
876 |
0.00 |
51.53 |
0.10 |
0.19 |
| 2 |
Σu |
1070 |
1070 |
78.27 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
203 |
203 |
35.27 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
203 |
203 |
35.27 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1175.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1175.2 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.