Number | Bond | Exp distance Å | Distance HF/6-31+G(d) | %Error Abs. | Distance B3LYP/6-31+G(d) | %Error Abs. | Distance B3LYP/6-311+G(d,p) | %Error Abs. | Distance BVP86/6-31+G(d) | %Error Abs. | Distance PBEPBE/6-31+G(d) | %Error Abs. |
1 | C1 C2 | 1.50 | 1.51 | 0.67 | 1.52 | 1.33 | 1.52 | 1.33 | 1.52 | 1.39 | 1.52 | 1.26 |
2 | C2 O1 | 1.44 | 1.43 | 0.69 | 1.45 | 0.69 | 1.45 | 0.69 | 1.46 | 1.08 | 1.45 | 0.87 |
3 | C3 N2 | 1.32 | 1.35 | 2.27 | 1.36 | 3.03 | 1.36 | 3.03 | 1.37 | 4.03 | 1.37 | 3.97 |
4 | C3 O1 | 1.34 | 1.33 | 0.75 | 1.36 | 1.49 | 1.36 | 1.49 | 1.37 | 2.48 | 1.37 | 2.37 |
5 | C3 O2 | 1.23 | 1.20 | 2.44 | 1.22 | 0.81 | 1.21 | 1.63 | 1.23 | 0.19 | 1.23 | 0.15 |
6 | C4 C5 | 1.52 | 1.52 | 0.00 | 1.52 | 0.00 | 1.52 | 0.00 | 1.52 | 0.12 | 1.52 | 0.02 |
7 | C4 N2 | 1.46 | 1.45 | 0.68 | 1.46 | 0.00 | 1.46 | 0.00 | 1.46 | 0.26 | 1.46 | 0.10 |
8 | C5 C6 | 1.38 | 1.39 | 0.72 | 1.40 | 1.45 | 1.40 | 1.45 | 1.41 | 2.29 | 1.41 | 2.25 |
9 | C6 C7 | 1.38 | 1.39 | 0.72 | 1.40 | 1.45 | 1.40 | 1.45 | 1.40 | 1.59 | 1.40 | 1.53 |
10 | C7 C8 | 1.37 | 1.38 | 0.73 | 1.39 | 1.46 | 1.38 | 0.73 | 1.40 | 2.12 | 1.40 | 2.07 |
11 | C8 C9 | 1.34 | 1.38 | 2.99 | 1.39 | 3.73 | 1.39 | 3.73 | 1.40 | 4.16 | 1.40 | 4.13 |
12 | C8 F1 | 1.36 | 1.33 | 2.21 | 1.36 | 0.00 | 1.36 | 0.00 | 1.37 | 0.64 | 1.37 | 0.51 |
13 | C9 C10 | 1.38 | 1.38 | 0.00 | 1.40 | 1.45 | 1.39 | 0.72 | 1.41 | 1.85 | 1.40 | 1.78 |
Average |
|
|
| 1.14 |
| 1.30 |
| 1.25 |
| 1.71 |
| 1.62 |
Std .Dev. |
|
|
| 0.98 |
| 1.11 |
| 1.12 |
| 1.33 |
| 1.35 |
% RSD |
|
|
| 0.85 |
| 0.85 |
| 0.90 |
| 0.78 |
| 0.84 |
L 0.05 |
|
|
| 0.53 |
| 0.60 |
| 0.61 |
| 0.72 |
| 0.73 |