| Geometrya | Methods Theoretical | Discrepancy (Δ)c | |||
| B3LYP/6-31G | B3LYP/6-31G* (this work) | Expb | Δ1 | Δ2 | |
| Bond length (A) |
| ||||
| C10-O1 | 1.499 | 1.455 | 1.461 | 3.8 × 10−2 | −6 × 10−3 |
| O1-O2 | 1.524 | 1.460 | 1.469 | 5.5 × 10−2 | −9 × 10−3 |
| O2-C8 | 1.452 | 1.414 | 1.416 | 3.6 × 10−2 | −4 × 10−3 |
| C8-O3 | 1.473 | 1.441 | 1.445 | 2.8 × 10−2 | −4 × 10−3 |
| O3-C9 | 1.425 | 1.396 | 1.379 | 4.6 × 10−2 | 1.7 × 10−2 |
| C9-C10 | 1.538 | 1.539 | 1.523 | 1.5 × 10−2 | 1.6 × 10−2 |
| C10-C5 | 1.533 | 1.555 | 1.534 | 1.9 × 10−2 | 2.1 × 10−2 |
| C5-C6 | 1.552 | 1.548 | 1.527 | 2.5 × 10−2 | 2.1 × 10−2 |
| C6-C7 | 1.544 | 1.540 | 1.520 | 2.4 × 10−2 | 2.0 × 10−2 |
| C7-C8 | 1.544 | 1.547 | 1.510 | 3.4 × 10−2 | 3.7 × 10−2 |
| Bon angle (˚) |
| ||||
| C10-O1-O2 | 111.407 | 111.609 | 111.200 | 2.07 × 10−1 | 4.09 × 10−1 |
| O1-O2-C8 | 107.304 | 108.261 | 108.100 | −7.96 × 10−1 | 1.61 × 10−1 |
| O2-C8-O3 | 107.738 | 108.487 | 106.600 | 1.14 × 100 | 1.89 × 100 |
| C8-O3-C9 | 114.996 | 114.069 | 114.200 | 7.96 × 10−1 | −1.31 × 10−1 |
| O3-C9-C10 | 113.641 | 113.264 | 114.500 | −8.59 × 10−1 | −1.24 × 100 |
| C9-C10-O1 | 111.751 | 111.323 | 111.700 | 5.1 × 10−2 | −3.77 × 10−1 |
| Dihedral angle (˚) |
| ||||
| C10-O1-O2-C8 | 46.883 | 47.915 | 47.800 | −9.17 × 10−1 | 9.3 × 10−2 |
| O1-O2-C8-O3 | −73.464 | −73.450 | −75.500 | 2.04 × 100 | 1.55 × 100 |
| O2-C8-O3-C9 | 34.986 | 32.892 | 36.00 | −1.01 × 100 | −3.11 × 100 |
| C8-O3-C9-C10 | 26.252 | 27.351 | 25.300 | 9.52 × 10−1 | 2.04 × 100 |
| O3-C9-C10-O2 | −51.202 | −51.180 | −51.300 | 9.8 × 10−2 | 1.20 × 10−1 |
| C9-C10-O1-O2 | 12.765 | 11.671 | 12.700 | 6.5 × 10−2 | −1.03 × 100 |