In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B 12 cluster. Geometry optimization was performed at the coupledcluster-singles-doubles (CCSD) level of theory, employing cc-pVDZ extended basis sets. Once the geometry of a given isomer was optimized, its ground state energy was calculated more accurately at the coupled-cluster-singles-doubles along with perturbative treatment of triples (CCSD(T)) level of theory, employing larger cc-pVTZ basis sets. Thus, our computed values of binding energies of various isomers are expected to be quite accurate. Our geometry optimization reveals eleven distinct isomers, along with their point group, and electronic ground state symmetries. We also performed vibrational frequency analysis on the three lowest energy isomers, and found them to be stable. Therefore, we computed the linear optical absorption spectra of these isomers of B 12 , employing large-scale multi-reference singles-doubles configuration-interaction (MRSDCI) approach, and found a strong structure-property relationship. This implies that the spectral fingerprints of the geometries can be utilized for optical detection, and characterization, of various isomers of B 12 . We also explored the stability of the isomer with with the structure of a perfect icosahedron, with I h symmetry. In bulk boron icosahedron is the basic structural unit, but, our vibrational frequency analysis reveals that it is unstable in the isolated form. We speculate that this instability could be due to Jahn-Teller distortion because five-fold degenerate HOMO orbitals in I h structure are unfilled. academic and practical importance. Thereupon, the mass spectra of alkali-metal, non-metal, carbon and boron clusters were investigated as well as the related magic numbers were determined.[1] For example, among the allotropes of carbon, all sp 2 -types are closely related and have been extensively studied: graphene (flat monoatomic sheet of graphite), spherical fullerenes, and nanotubes.[2] Also for boron, carbon's left neighbor in the periodic table, the landscape of fullerene-like possibilities is just beginning to emerge: from small quasi-planar clusters, spherical cages and nanotubes [3], then to borophene (single atom-thin monolayer sheet of boron atoms) [4].However, the development of non crystalline boron beyond the icosahedral arrangements began in the late eighties with theoretical and experimental studies on small boron clusters. Anderson group [5] carried out the first experimental and theoretical study of bonding and structures in boron cluster ions B n + for (n ≤ 13) in comparison with the well known closo boron hydrides. Further important study on boron clusters was carried out by Kawai and Weare [6] using Car-Parrinello ab initio molecular dynamics simulation. They found that an open 3D structure is more stable than the icosahedral boron. However, Kato et al. [7] investigated boron clusters B n for (n=8-11) using ab initio molecular orbital theory, a...