| 几何结构 | 配位情况 | ΔE (kcal∙mol−1) | qAl (au∙e−1) | qAs (au∙e−1) | dAl-O-As (Å) |
| Al4O6-AsO4 | BB | −265.472 | 1.868, 1.868, 1.957, 1.957 | −2.689 | 1.784, 1.784 |
| Al4O6-HAsO4 | BB | −168.649 | 1.919, 1.931, 1.976, 1.992 | −1.550 | 1.827, 1.841 |
| Al4O6-H2AsO4 | BB | −94.481 | 1.976, 1.994, 2.010, 2.019 | −0.763 | 1.874, 1.893 |
| Al2O2(OH)2-AsO4 | BB | −222.64 | 1.883,1.883 | −2.648 | 1.823, 1.823 |
| Al2O2(OH)2-HAsO4 | BB | −151.173 | 1.929,1.929 | −1.658 | 1.859, 1.859 |
| Al2O2(OH)2-H2AsO4 | BB | −89.109 | 1.974,1.974 | −0.892 | 1.872, 1.872 |