Table 2. Rotational parameters, computed at the MP2/6-31+G(d,p) level of theory, for all the species depicted in Figure 1. Ae, Be, Ce are the equilibrium rotational constants (in MHz), A0, B0, C0 are vibrationally corrected rotational constants (in MHz), κ is the Ray’s asymmetry parameter, ΔJ, ΔK, ΔJK,δJ, δK are the quartic centrifugal distortion constants (in kHz), χaa, χbb,χcc are the nuclear quadrupole coupling constants (in MHz), µ is the dipole moment (in Debye), all calculated at MP2/6-31+G(d,p) level of theory. (The values of parameters were obtained using Watson’s A-reduced asymmetric top Hamiltonian in Ir representation).