| CaMnO3 | Expt. [10] | HSE | PBE | LDA |
| a(Å) | 5.2757 | 5.2766 | 5.3388 | 5.2024 |
| b(Å) | 7.4398 | 7.4330 | 7.4963 | 7.3116 |
| c(Å) | 5.2555 | 5.2478 | 5.2904 | 5.1606 |
| V(Å3) | 206.2792 | 205.7840 | 211.7272 | 196.2967 |
| θ1(˚) | 156.9868 | 157.0201 | 155.4690 | 155.9633 |
| θ2(˚) | 158.1753 | 158.3538 | 156.7146 | 157.5714 |
| l(Å) | 1.9023 | 1.8998 | 1.9247 | 1.8742 |
| s(Å) | 1.8963 | 1.8970 | 1.9211 | 1.8718 |
| m (Å) | 1.8942 | 1.8919 | 1.9135 | 1.8635 |
| Q2 | 0.008 | 0.0040 | 0.0052 | 0.0034 |
| Q3 | -0.008 | -0.0105 | −0.0154 | -0.0156 |