The energies of the stationary torsional levels of the hydrogen trioxide molecule were calculated at the B3LYP, MP2, and CCSD(T) levels of theory using augmented correlation consistent acc-pVTZ basis set. The molecular symmetry group whose elements are inherent to both equilibrium conformer's symmetry elements (C₂ and C_S) of the HT molecule was found. Different methods of the molecular parameters calculations were suggested and analyzed. The torsional, spin and total wave functions were classified by irreducible representations of the C_2V(M) molecular symmetry group. The 2D dipole moment surface was calculated too. The energies of the stationary torsional states were found using DVR and Fourier methods. With this and acceptable combinations of spatial and spin wave functions, the IR torsional spectrum was calculated at different temperatures. The tunneling frequencies in the ground and some excited torsional states were estimated too.

使用增强的相关一致acc-pVTZ基集，在理论的B3LYP，MP2和CCSD（T）级别上计算了三氧化氢分子的静态扭转能级的能量。发现了分子对称基团，该分子对称基团是HT分子的两个平衡构象对称性元素（C ₂和C _S）固有的。提出并分析了分子参数计算的不同方法。扭转，自旋和总波函数通过C _2V的不可约表示来分类（M）分子对称基团。也计算了二维偶极矩表面。静态扭转态的能量是使用DVR和Fourier方法找到的。通过空间函数和自旋波函数的这种可接受组合，可以在不同温度下计算IR扭转谱。还估计了地下的隧穿频率和一些激发的扭转状态。