Vibrations & IR

Calculate GFN2-xTB harmonic frequencies, IR intensities and isotope shifts in your browser. Animate normal modes and export spectra and optimized geometry.

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

GFN2-xTB 在线振动频率与 IR 光谱

在浏览器本机计算 GFN2-xTB 谐振频率、IR 强度与同位素位移，查看简正模式动画，导出光谱和优化构型。

GFN2-xTB 与 tblite 0.7.0 优化气相分子构型，通过中心差分计算 Hessian 与偶极导数。质量加权简正模式给出未缩放谐振频率（cm⁻¹）与 IR 强度（km/mol）。可替换同位素质量，复用 Hessian 比较频率位移，查看选定模式动画，导出频率、强度及 XYZ 构型。

此分析支持 H、B、C、N、O、F、P、S、Cl、Br、I，适用于总电荷 −2 至 +2 的偶电子闭壳层分子。

方法来源: GFN2-xTB method · tblite