The density functional technique was used in the current work to analyze 3D transition metal monoborides using the basic set B3LYP/LanL2Dz level. Calculations are made for the dimers, lowest spin state, bond length, and vibrational frequencies. The cation and anion of these dimers are also studied. These dimers were found to have ionization potentials that are much greater than their electron affinities. Three-dimensional transition metal monocarbides have the widest range of electron affinities, whereas three-dimensional transition metal mononitrides have the smallest range. According to previous study, the ionization potential ranges are shortest for 3d transition metal monocarbides and highest for 3d transition metal monoborides. The spin multiplicity, vibrational frequencies, and bond length of monoborides are examined in this article.