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
Table1PM3, RHF/6-31G(d) and B3LYP/6-31G(d) energy values for transformation 1->4.
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a) Difference in heat of formation vs 1 (117.50f) in Kcal.mol-1. b) Wave numbers in cm-1. c) Difference in energy vs 1 (-307.4331055) in Hartrees.particle-1 (Kcal.mol-1 ). d) Wave numbers in cm-1 considering scaling factor of 0.8929. e) Difference in energy vs 1 (-309.4993967) in Hartrees.particle-1 (Kcal.mol-1). f) 123.1-123.8 Kcal.mol-1 at the MINDO/3 level20,21. g) Gradient norm of 0.15 Kcal.mol-1.Å-1.h) 91.3 kcal.mol-1 at the MINDO/3 level20