Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
2389 |
2124 |
781.62 |
3.41 |
0.34 |
0.51 |
| 2 |
Σ |
981 |
872 |
69.44 |
0.76 |
0.45 |
0.62 |
| 3 |
Π |
301 |
268 |
0.00 |
0.17 |
0.75 |
0.86 |
| 3 |
Π |
301 |
268 |
0.00 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1986.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1765.8 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.