Vibrational Frequencies calculated at MP2=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 |
1764 |
1670 |
148.39 |
139.68 |
0.33 |
0.50 |
| 2 |
Σ |
1047 |
992 |
1.69 |
17.21 |
0.27 |
0.43 |
| 3 |
Π |
396 |
375 |
2.51 |
0.01 |
0.75 |
0.86 |
| 3 |
Π |
396 |
375 |
2.51 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1800.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1705.5 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.