Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN

Abstract

DFT(B3LYP, B3PW91) calculations in conjunction with three different basis sets have been utilized to investigate the variations in the bond lengths, dipole moment, rotational constants, IR frequencies, IR intensities and rotational invariants of ClCCCN. The nuclear quadrupole constants of chlorine (35Cl, 37Cl) and nitrogen (14N) of ClCCCN have been calculated on the experimental rs structure as well as on the B3PW91/6–311++g(d,p) optimized geometry and were found to be within the scale length of the experimental uncertainty. The slope and intercept obtained from the regression analysis between the B3LYP/6–311++g(d,p) level calculated and experimental Bo values of ClCCCN were used to calculate reasonable values of rotational constants of all the rare isotopic species of ClCCCN having standard deviation ±0.048MHz. All the spectroscopic parameters obtained from DFT calculations show satisfactory agreement with the available experimental data.