Click on the energy value to see the corresponding geometry and get the compound coordinates as MOPAC or Gaussian files. Click on the frequency values to see an animation* of the vibrational mode.
*The xyz files employed in the animations have been generated from the Gaussian frequency output files with the IRIX Explorer module "EyeWriteXYZ" written by Omer Casher
Table 2PM3, RHF/6-31G(d) and B3LYP/6-31G(d) energy values for transformation 2->4.
PM3 | RHF/6-31G(d) | B3LYP/6-31G(d) | MNDOa | MINDO/3a | |||
| 120.220 | ||||||
| |||||||
| |||||||
a) M.J.S. Dewar and K.M.Merz Jr. J.Chem.Soc., Chem.Com., 1985, 343. b) Difference in heat of formation vs 2 (113.98) in Kcal.mol-1. c) Wave numbers in cm-1. d) Difference in energy vs 2 (-307.4453469) in Hartrees.particle-1 (Kcal.mol-1). e) Wave numbers in cm-1 considering scaling factor of 0.8929.Hartrees.particle-1.f) Difference in energy vs 2 (-309.5095341) in Hartrees.particle-1 (Kcal.mol-1). g) Gradient norm of 0.43 Kcal.mol-1. h) This structure could not be optimized at this level of theory