Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
2913 |
2738 |
13.38 |
46.54 |
0.25 |
0.41 |
| 2 |
Σ |
1205 |
1132 |
36.31 |
59.54 |
0.20 |
0.33 |
| 3 |
Π |
768 |
722 |
0.52 |
1.27 |
0.75 |
0.86 |
| 3 |
Π |
768 |
722 |
0.52 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2826.9 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2657.0 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.