I have been doing the computational analysis for the optimization of one of my transition metal complex (Zn2+). I have interpreted the complex geometry as octahedral using the spectroscopic data's. But when I given the same structure, it appears in tetrahedral geometry. How can I proceed further with my structure.
You must evaluate the strength of the data for the alternative competing structures. Do not without due consideration, exclude the possibility of ligands such a OH2.
What software and level of theory are you using? I have seen similar issues, and it's best to include solvation both with a PCM and explicit solvent molecules (e.g. waters). Start by checking that your method gives [Zn(H2O)6]2+ structure with Zn-O bonds close the that found with X-ray. This will help benchmark your method.