GFN2-xTB 在线振动频率与 IR 光谱

GFN2-xTB with tblite 0.7.0 optimizes a gas-phase molecular geometry and calculates a Hessian and dipole derivatives by central finite differences. Mass-weighted normal modes give unscaled harmonic frequencies in cm⁻¹ and IR intensities in km/mol. Change explicit isotope masses to compare frequency shifts using the same Hessian; animate a selected mode or export frequencies, intensities and XYZ geometry.

This analysis supports H, B, C, N, O, F, P, S, Cl, Br and I in even-electron closed-shell molecules with total charge from −2 to +2.

Method references: GFN2-xTB method · tblite