Calculated | Expt | ||||
Bond | Pyrene | 1-Chloropyrene | 2-Chloropyrene | 4-Chloropyrene | Pyrene |
A | 1.39133 | 1.38991 | 1.38836 | 1.38904 | 1.395 |
B | 1.39133 | 1.38789 | 1.38841 | 1.39119 | 1.395 |
C | 1.40206 | 1.40067 | 1.40149 | 1.40072 | 1.406 |
D | 1.43641 | 1.43513 | 1.43669 | 1.44142 | 1.438 |
E | 1.35835 | 1.35771 | 1.35833 | 1.35634 | 1.367 |
F | 1.43641 | 1.43540 | 1.43622 | 1.43325 | 1.438 |
G | 1.40206 | 1.40214 | 1.40187 | 1.40216 | 1.406 |
H | 1.39133 | 1.39106 | 1.39140 | 1.39101 | 1.395 |
I | 1.39132 | 1.39074 | 1.39141 | 1.39105 | 1.395 |
J | 1.40206 | 1.40203 | 1.40186 | 1.40225 | 1.406 |
K | 1.43641 | 1.43390 | 1.43625 | 1.43543 | 1.438 |
L | 1.35835 | 1.35802 | 1.35832 | 1.35763 | 1.367 |
M | 1.43641 | 1.43542 | 1.43669 | 1.43622 | 1.438 |
N | 1.40206 | 1.40514 | 1.40145 | 1.40131 | 1.406 |
C-Cl | NA | 1.76283 | 1.76220 | 1.76328 | NA |
Dipole moment | 0.0000 | 2.1093 | 2.4899 | 2.0428 | NA |
Energy (a.u.) | −615.91048087 | −1075.53096880 | −1075.53213120 | −1075.53084833 | NA |