Mole 1/mole 2 | PW91 | BLYP | PWC | Solid PWC | Solid BLYP | Solid PW91 | |
---|---|---|---|---|---|---|---|
Br–C13 | 1.900(3)/1.910(3) | 1.928 | 1.955 | 1.899 | 1.913–1.916 | 1.950–1.957 | 1.928–1.935 |
O2–C3 | 1.260(4)/1.262(3) | 1.275 | 1.276 | 1.280 | 1.282–1.283 | 1.281–1.280 | 1.280–1.277 |
N1–N2 | 1.345(3)/1.348(3) | 1.344 | 1.358 | 1.326 | 1.328–1.330 | 1.353–1.357 | 1.341–1.345 |
N1–C6 | 1.365(4)/1.361(4) | 1.378 | 1.386 | 1.365 | 1.364–1.365 | 1.379–1.381 | 1.373–1.375 |
N1–C8 | 1.450(4)/1.452(4) | 1.451 | 1.464 | 1.431 | 1.434–1.435 | 1.461–1.463 | 1.449–1.451 |
N2–C4 | 1.333(4)/1.329(4) | 1.353 | 1.336 | 1.338 | 1.342–1.341 | 1.356–1.354 | 1.351–1.350 |
O1–C1 | 1.304(4)/1.312(4) | 1.328 | 1.343 | 1.297 | 1.303–1.301 | 1.342–1.342 | 1.328–1.328 |
N2–N1–C6 | 112.8(2)/113.5(2) | 112.3 | 112.7 | 111.3 | 113.2–113.1 | 112.9–112.7 | 113.1–113.2 |
C4–N2–N1 | 104.3(2)/103.8(2) | 104.7 | 104.7 | 104.8 | 104.9–105.0 | 104.6–104.8 | 104.8–104.7 |
mol1–mol2 angle | 1.96 | 4.4 | 3.5 | 4.2 |