We present high resolution rotational Raman spectra and derived geometry parameters for benzene. Rotational Raman spectra with sub-5 MHz resolution were obtained via high-resolution mass-correlated rotational alignment spectroscopy. Isotopologue spectra for C₆H₆, ¹³C–C₅H₆, C₆D₆, and ¹³C–C₅D₆ were distinguished through their correlated mass information. Spectra for ¹³C₆H₆ were obtained with lower resolution. Equilibrium and effective bond lengths were estimated from measured inertial moments, based on explicit assumptions and approximations. We discuss the origin of significant bias in previously published geometry parameters and the possibility to derive H,D isotope-specific bond lengths from purely experimental data.

中文翻译：

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质量相关旋转拉曼光谱中苯的结构

我们提出了苯的高分辨率旋转拉曼光谱和派生的几何参数。分辨率低于 5 MHz 的旋转拉曼光谱是通过高分辨率质量相关旋转对准光谱获得的。_{C 6} H ₆、¹³ C–C ₅ H ₆、C ₆ D ₆和¹³ C–C ₅ D ₆的同位素体谱通过它们的相关质量信息进行区分。¹³ C ₆ H ₆的光谱以较低的分辨率获得。基于明确的假设和近似，从测量的惯性矩估计平衡和有效键长。我们讨论了先前公布的几何参数中显着偏差的起源，以及从纯实验数据中推导出 H、D 同位素特异性键长的可能性。