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Geometry for C24H12 (Coronene) 1A1G D6H

1910171554
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H INChIKey=VPUGDVKSAQVFFS-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is D6h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4434 0.0000   0.0000 1.4434 0.0000
C2 1.2500 0.7217 0.0000   1.2500 0.7217 0.0000
C3 1.2500 -0.7217 0.0000   1.2500 -0.7217 0.0000
C4 0.0000 -1.4434 0.0000   -0.0000 -1.4434 0.0000
C5 -1.2500 -0.7217 0.0000   -1.2500 -0.7217 0.0000
C6 -1.2500 0.7217 0.0000   -1.2500 0.7217 0.0000
C7 0.0000 2.8801 0.0000   0.0000 2.8801 0.0000
C8 2.4942 1.4400 0.0000   2.4942 1.4400 0.0000
C9 2.4942 -1.4400 0.0000   2.4942 -1.4400 0.0000
C10 0.0000 -2.8801 0.0000   -0.0000 -2.8801 0.0000
C11 -2.4942 -1.4400 0.0000   -2.4942 -1.4400 0.0000
C12 -2.4942 1.4400 0.0000   -2.4942 1.4400 0.0000
C13 1.2617 3.5752 0.0000   1.2617 3.5752 0.0000
C14 2.4654 2.8803 0.0000   2.4654 2.8803 0.0000
C15 3.7271 0.6949 0.0000   3.7271 0.6949 0.0000
C16 3.7271 -0.6949 0.0000   3.7271 -0.6949 0.0000
C17 2.4654 -2.8803 0.0000   2.4654 -2.8803 0.0000
C18 1.2617 -3.5752 0.0000   1.2617 -3.5752 0.0000
C19 -1.2617 -3.5752 0.0000   -1.2617 -3.5752 0.0000
C20 -2.4654 -2.8803 0.0000   -2.4654 -2.8803 0.0000
C21 -3.7271 -0.6949 0.0000   -3.7271 -0.6949 0.0000
C22 -3.7271 0.6949 0.0000   -3.7271 0.6949 0.0000
C23 -2.4654 2.8803 0.0000   -2.4654 2.8803 0.0000
C24 -1.2617 3.5752 0.0000   -1.2617 3.5752 0.0000
H25 1.2595 4.6640 0.0000   1.2595 4.6640 0.0000
H26 3.4094 3.4227 0.0000   3.4094 3.4227 0.0000
H27 4.6689 1.2413 0.0000   4.6689 1.2413 0.0000
H28 4.6689 -1.2413 0.0000   4.6689 -1.2413 0.0000
H29 3.4094 -3.4227 0.0000   3.4094 -3.4227 0.0000
H30 1.2595 -4.6640 0.0000   1.2595 -4.6640 0.0000
H31 -1.2595 -4.6640 0.0000   -1.2595 -4.6640 0.0000
H32 -3.4094 -3.4227 0.0000   -3.4094 -3.4227 0.0000
H33 -4.6689 -1.2413 0.0000   -4.6689 -1.2413 0.0000
H34 -4.6689 1.2413 0.0000   -4.6689 1.2413 0.0000
H35 -3.4094 3.4227 0.0000   -3.4094 3.4227 0.0000
H36 -1.2595 4.6640 0.0000   -1.2595 4.6640 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36
C1 1.4434 2.5000 2.8868 2.5000 1.4434 1.4367 2.4942 3.8125 4.3235 3.8125 2.4942 2.4772 2.8535 3.8015 4.2969 4.9772 5.1748 5.1748 4.9772 4.2969 3.8015 2.8535 2.4772 3.4581 3.9423 4.6733 5.3857 5.9417 6.2359 6.2359 5.9417 5.3857 4.6733 3.9423 3.4581
C2 1.4434 1.4434 2.5000 2.8868 2.5000 2.4942 1.4367 2.4942 3.8125 4.3235 3.8125 2.8535 2.4772 2.4772 2.8535 3.8015 4.2969 4.9772 5.1748 5.1748 4.9772 4.2969 3.8015 3.9423 3.4581 3.4581 3.9423 4.6733 5.3857 5.9417 6.2359 6.2359 5.9417 5.3857 4.6733
C3 2.5000 1.4434 1.4434 2.5000 2.8868 3.8125 2.4942 1.4367 2.4942 3.8125 4.3235 4.2969 3.8015 2.8535 2.4772 2.4772 2.8535 3.8015 4.2969 4.9772 5.1748 5.1748 4.9772 5.3857 4.6733 3.9423 3.4581 3.4581 3.9423 4.6733 5.3857 5.9417 6.2359 6.2359 5.9417
C4 2.8868 2.5000 1.4434 1.4434 2.5000 4.3235 3.8125 2.4942 1.4367 2.4942 3.8125 5.1748 4.9772 4.2969 3.8015 2.8535 2.4772 2.4772 2.8535 3.8015 4.2969 4.9772 5.1748 6.2359 5.9417 5.3857 4.6733 3.9423 3.4581 3.4581 3.9423 4.6733 5.3857 5.9417 6.2359
C5 2.5000 2.8868 2.5000 1.4434 1.4434 3.8125 4.3235 3.8125 2.4942 1.4367 2.4942 4.9772 5.1748 5.1748 4.9772 4.2969 3.8015 2.8535 2.4772 2.4772 2.8535 3.8015 4.2969 5.9417 6.2359 6.2359 5.9417 5.3857 4.6733 3.9423 3.4581 3.4581 3.9423 4.6733 5.3857
C6 1.4434 2.5000 2.8868 2.5000 1.4434 2.4942 3.8125 4.3235 3.8125 2.4942 1.4367 3.8015 4.2969 4.9772 5.1748 5.1748 4.9772 4.2969 3.8015 2.8535 2.4772 2.4772 2.8535 4.6733 5.3857 5.9417 6.2359 6.2359 5.9417 5.3857 4.6733 3.9423 3.4581 3.4581 3.9423
C7 1.4367 2.4942 3.8125 4.3235 3.8125 2.4942 2.8801 4.9884 5.7601 4.9884 2.8801 1.4406 2.4654 4.3204 5.1645 6.2658 6.5774 6.5774 6.2658 5.1645 4.3204 2.4654 1.4406 2.1837 3.4523 4.9481 6.2277 7.1659 7.6485 7.6485 7.1659 6.2277 4.9481 3.4523 2.1837
C8 2.4942 1.4367 2.4942 3.8125 4.3235 3.8125 2.8801 2.8801 4.9884 5.7601 4.9884 2.4654 1.4406 1.4406 2.4654 4.3204 5.1645 6.2658 6.5774 6.5774 6.2658 5.1645 4.3204 3.4523 2.1837 2.1837 3.4523 4.9481 6.2277 7.1659 7.6485 7.6485 7.1659 6.2277 4.9481
C9 3.8125 2.4942 1.4367 2.4942 3.8125 4.3235 4.9884 2.8801 2.8801 4.9884 5.7601 5.1645 4.3204 2.4654 1.4406 1.4406 2.4654 4.3204 5.1645 6.2658 6.5774 6.5774 6.2658 6.2277 4.9481 3.4523 2.1837 2.1837 3.4523 4.9481 6.2277 7.1659 7.6485 7.6485 7.1659
C10 4.3235 3.8125 2.4942 1.4367 2.4942 3.8125 5.7601 4.9884 2.8801 2.8801 4.9884 6.5774 6.2658 5.1645 4.3204 2.4654 1.4406 1.4406 2.4654 4.3204 5.1645 6.2658 6.5774 7.6485 7.1659 6.2277 4.9481 3.4523 2.1837 2.1837 3.4523 4.9481 6.2277 7.1659 7.6485
C11 3.8125 4.3235 3.8125 2.4942 1.4367 2.4942 4.9884 5.7601 4.9884 2.8801 2.8801 6.2658 6.5774 6.5774 6.2658 5.1645 4.3204 2.4654 1.4406 1.4406 2.4654 4.3204 5.1645 7.1659 7.6485 7.6485 7.1659 6.2277 4.9481 3.4523 2.1837 2.1837 3.4523 4.9481 6.2277
C12 2.4942 3.8125 4.3235 3.8125 2.4942 1.4367 2.8801 4.9884 5.7601 4.9884 2.8801 4.3204 5.1645 6.2658 6.5774 6.5774 6.2658 5.1645 4.3204 2.4654 1.4406 1.4406 2.4654 4.9481 6.2277 7.1659 7.6485 7.6485 7.1659 6.2277 4.9481 3.4523 2.1837 2.1837 3.4523
C13 2.4772 2.8535 4.2969 5.1748 4.9772 3.8015 1.4406 2.4654 5.1645 6.5774 6.2658 4.3204 1.3898 3.7913 4.9307 6.5668 7.1504 7.5826 7.4542 6.5668 5.7606 3.7913 2.5235 1.0888 2.1531 4.1299 5.8997 7.3201 8.2392 8.6163 8.4137 7.6401 6.3733 4.6736 2.7463
C14 2.8535 2.4772 3.8015 4.9772 5.1748 4.2969 2.4654 1.4406 4.3204 6.2658 6.5774 5.1645 1.3898 2.5235 3.7913 5.7606 6.5668 7.4542 7.5826 7.1504 6.5668 4.9307 3.7913 2.1531 1.0888 2.7463 4.6736 6.3733 7.6401 8.4137 8.6163 8.2392 7.3201 5.8997 4.1299
C15 3.8015 2.4772 2.8535 4.2969 5.1748 4.9772 4.3204 1.4406 2.4654 5.1645 6.5774 6.2658 3.7913 2.5235 1.3898 3.7913 4.9307 6.5668 7.1504 7.5826 7.4542 6.5668 5.7606 4.6736 2.7463 1.0888 2.1531 4.1299 5.8997 7.3201 8.2392 8.6163 8.4137 7.6401 6.3733
C16 4.2969 2.8535 2.4772 3.8015 4.9772 5.1748 5.1645 2.4654 1.4406 4.3204 6.2658 6.5774 4.9307 3.7913 1.3898 2.5235 3.7913 5.7606 6.5668 7.4542 7.5826 7.1504 6.5668 5.8997 4.1299 2.1531 1.0888 2.7463 4.6736 6.3733 7.6401 8.4137 8.6163 8.2392 7.3201
C17 4.9772 3.8015 2.4772 2.8535 4.2969 5.1748 6.2658 4.3204 1.4406 2.4654 5.1645 6.5774 6.5668 5.7606 3.7913 2.5235 1.3898 3.7913 4.9307 6.5668 7.1504 7.5826 7.4542 7.6401 6.3733 4.6736 2.7463 1.0888 2.1531 4.1299 5.8997 7.3201 8.2392 8.6163 8.4137
C18 5.1748 4.2969 2.8535 2.4772 3.8015 4.9772 6.5774 5.1645 2.4654 1.4406 4.3204 6.2658 7.1504 6.5668 4.9307 3.7913 1.3898 2.5235 3.7913 5.7606 6.5668 7.4542 7.5826 8.2392 7.3201 5.8997 4.1299 2.1531 1.0888 2.7463 4.6736 6.3733 7.6401 8.4137 8.6163
C19 5.1748 4.9772 3.8015 2.4772 2.8535 4.2969 6.5774 6.2658 4.3204 1.4406 2.4654 5.1645 7.5826 7.4542 6.5668 5.7606 3.7913 2.5235 1.3898 3.7913 4.9307 6.5668 7.1504 8.6163 8.4137 7.6401 6.3733 4.6736 2.7463 1.0888 2.1531 4.1299 5.8997 7.3201 8.2392
C20 4.9772 5.1748 4.2969 2.8535 2.4772 3.8015 6.2658 6.5774 5.1645 2.4654 1.4406 4.3204 7.4542 7.5826 7.1504 6.5668 4.9307 3.7913 1.3898 2.5235 3.7913 5.7606 6.5668 8.4137 8.6163 8.2392 7.3201 5.8997 4.1299 2.1531 1.0888 2.7463 4.6736 6.3733 7.6401
C21 4.2969 5.1748 4.9772 3.8015 2.4772 2.8535 5.1645 6.5774 6.2658 4.3204 1.4406 2.4654 6.5668 7.1504 7.5826 7.4542 6.5668 5.7606 3.7913 2.5235 1.3898 3.7913 4.9307 7.3201 8.2392 8.6163 8.4137 7.6401 6.3733 4.6736 2.7463 1.0888 2.1531 4.1299 5.8997
C22 3.8015 4.9772 5.1748 4.2969 2.8535 2.4772 4.3204 6.2658 6.5774 5.1645 2.4654 1.4406 5.7606 6.5668 7.4542 7.5826 7.1504 6.5668 4.9307 3.7913 1.3898 2.5235 3.7913 6.3733 7.6401 8.4137 8.6163 8.2392 7.3201 5.8997 4.1299 2.1531 1.0888 2.7463 4.6736
C23 2.8535 4.2969 5.1748 4.9772 3.8015 2.4772 2.4654 5.1645 6.5774 6.2658 4.3204 1.4406 3.7913 4.9307 6.5668 7.1504 7.5826 7.4542 6.5668 5.7606 3.7913 2.5235 1.3898 4.1299 5.8997 7.3201 8.2392 8.6163 8.4137 7.6401 6.3733 4.6736 2.7463 1.0888 2.1531
C24 2.4772 3.8015 4.9772 5.1748 4.2969 2.8535 1.4406 4.3204 6.2658 6.5774 5.1645 2.4654 2.5235 3.7913 5.7606 6.5668 7.4542 7.5826 7.1504 6.5668 4.9307 3.7913 1.3898 2.7463 4.6736 6.3733 7.6401 8.4137 8.6163 8.2392 7.3201 5.8997 4.1299 2.1531 1.0888
H25 3.4581 3.9423 5.3857 6.2359 5.9417 4.6733 2.1837 3.4523 6.2277 7.6485 7.1659 4.9481 1.0888 2.1531 4.6736 5.8997 7.6401 8.2392 8.6163 8.4137 7.3201 6.3733 4.1299 2.7463 2.4825 4.8311 6.8188 8.3676 9.3280 9.6621 9.3378 8.3676 6.8455 4.8311 2.5190
H26 3.9423 3.4581 4.6733 5.9417 6.2359 5.3857 3.4523 2.1837 4.9481 7.1659 7.6485 6.2277 2.1531 1.0888 2.7463 4.1299 6.3733 7.3201 8.4137 8.6163 8.2392 7.6401 5.8997 4.6736 2.4825 2.5190 4.8311 6.8455 8.3676 9.3378 9.6621 9.3280 8.3676 6.8188 4.8311
H27 4.6733 3.4581 3.9423 5.3857 6.2359 5.9417 4.9481 2.1837 3.4523 6.2277 7.6485 7.1659 4.1299 2.7463 1.0888 2.1531 4.6736 5.8997 7.6401 8.2392 8.6163 8.4137 7.3201 6.3733 4.8311 2.5190 2.4825 4.8311 6.8188 8.3676 9.3280 9.6621 9.3378 8.3676 6.8455
H28 5.3857 3.9423 3.4581 4.6733 5.9417 6.2359 6.2277 3.4523 2.1837 4.9481 7.1659 7.6485 5.8997 4.6736 2.1531 1.0888 2.7463 4.1299 6.3733 7.3201 8.4137 8.6163 8.2392 7.6401 6.8188 4.8311 2.4825 2.5190 4.8311 6.8455 8.3676 9.3378 9.6621 9.3280 8.3676
H29 5.9417 4.6733 3.4581 3.9423 5.3857 6.2359 7.1659 4.9481 2.1837 3.4523 6.2277 7.6485 7.3201 6.3733 4.1299 2.7463 1.0888 2.1531 4.6736 5.8997 7.6401 8.2392 8.6163 8.4137 8.3676 6.8455 4.8311 2.5190 2.4825 4.8311 6.8188 8.3676 9.3280 9.6621 9.3378
H30 6.2359 5.3857 3.9423 3.4581 4.6733 5.9417 7.6485 6.2277 3.4523 2.1837 4.9481 7.1659 8.2392 7.6401 5.8997 4.6736 2.1531 1.0888 2.7463 4.1299 6.3733 7.3201 8.4137 8.6163 9.3280 8.3676 6.8188 4.8311 2.4825 2.5190 4.8311 6.8455 8.3676 9.3378 9.6621
H31 6.2359 5.9417 4.6733 3.4581 3.9423 5.3857 7.6485 7.1659 4.9481 2.1837 3.4523 6.2277 8.6163 8.4137 7.3201 6.3733 4.1299 2.7463 1.0888 2.1531 4.6736 5.8997 7.6401 8.2392 9.6621 9.3378 8.3676 6.8455 4.8311 2.5190 2.4825 4.8311 6.8188 8.3676 9.3280
H32 5.9417 6.2359 5.3857 3.9423 3.4581 4.6733 7.1659 7.6485 6.2277 3.4523 2.1837 4.9481 8.4137 8.6163 8.2392 7.6401 5.8997 4.6736 2.1531 1.0888 2.7463 4.1299 6.3733 7.3201 9.3378 9.6621 9.3280 8.3676 6.8188 4.8311 2.4825 2.5190 4.8311 6.8455 8.3676
H33 5.3857 6.2359 5.9417 4.6733 3.4581 3.9423 6.2277 7.6485 7.1659 4.9481 2.1837 3.4523 7.6401 8.2392 8.6163 8.4137 7.3201 6.3733 4.1299 2.7463 1.0888 2.1531 4.6736 5.8997 8.3676 9.3280 9.6621 9.3378 8.3676 6.8455 4.8311 2.5190 2.4825 4.8311 6.8188
H34 4.6733 5.9417 6.2359 5.3857 3.9423 3.4581 4.9481 7.1659 7.6485 6.2277 3.4523 2.1837 6.3733 7.3201 8.4137 8.6163 8.2392 7.6401 5.8997 4.6736 2.1531 1.0888 2.7463 4.1299 6.8455 8.3676 9.3378 9.6621 9.3280 8.3676 6.8188 4.8311 2.4825 2.5190 4.8311
H35 3.9423 5.3857 6.2359 5.9417 4.6733 3.4581 3.4523 6.2277 7.6485 7.1659 4.9481 2.1837 4.6736 5.8997 7.6401 8.2392 8.6163 8.4137 7.3201 6.3733 4.1299 2.7463 1.0888 2.1531 4.8311 6.8188 8.3676 9.3280 9.6621 9.3378 8.3676 6.8455 4.8311 2.5190 2.4825
H36 3.4581 4.6733 5.9417 6.2359 5.3857 3.9423 2.1837 4.9481 7.1659 7.6485 6.2277 3.4523 2.7463 4.1299 6.3733 7.3201 8.4137 8.6163 8.2392 7.6401 5.8997 4.6736 2.1531 1.0888 2.5190 4.8311 6.8455 8.3676 9.3378 9.6621 9.3280 8.3676 6.8188 4.8311 2.4825
Maximum atom distance is 9.6621Å between atoms H27 and H33.
picture of Coronene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.000 C1 C2 C8 120.000
C1 C6 C5 120.000 C1 C6 C12 120.000
C1 C7 C13 118.852 C1 C7 C24 118.852
C2 C1 C6 120.000 C2 C1 C7 120.000
C2 C3 C4 120.000 C2 C3 C9 120.000
C2 C8 C14 118.852 C2 C8 C15 118.852
C3 C2 C8 120.000 C3 C4 C5 120.000
C3 C4 C10 120.000 C3 C9 C16 118.852
C3 C9 C17 118.852 C4 C3 C9 120.000
C4 C5 C6 120.000 C4 C5 C11 120.000
C4 C10 C18 118.852 C4 C10 C19 118.852
C5 C4 C10 120.000 C5 C6 C12 120.000
C5 C11 C20 118.852 C5 C11 C21 118.852
C6 C1 C7 120.000 C6 C5 C11 120.000
C6 C12 C22 118.852 C6 C12 C23 118.852
C7 C13 C14 121.148 C7 C24 C23 121.148
C8 C14 C13 121.148 C8 C15 C16 121.148
C9 C16 C15 121.148 C9 C17 C18 121.148
C10 C18 C17 121.148 C10 C19 C20 121.148
C11 C20 C19 121.148 C11 C21 C22 121.148
C12 C22 C21 121.148 C12 C23 C24 121.148
C13 C7 C24 122.296 C14 C8 C15 122.296
C16 C9 C17 122.296 C18 C10 C19 122.296
C20 C11 C21 122.296 C22 C12 C23 122.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C13 H25 118.734 C7 C24 H36 118.734
C8 C14 H26 118.734 C8 C15 H27 118.734
C9 C16 H28 118.734 C9 C17 H29 118.734
C10 C18 H30 118.734 C10 C19 H31 118.734
C11 C20 H32 118.734 C11 C21 H33 118.734
C12 C22 H34 118.734 C12 C23 H35 118.734
C13 C14 H26 120.119 C14 C13 H25 120.119
C15 C16 H28 120.119 C16 C15 H27 120.119
C17 C18 H30 120.119 C18 C17 H29 120.119
C19 C20 H32 120.119 C20 C19 H31 120.119
C21 C22 H34 120.119 C22 C21 H33 120.119
C23 C24 H36 120.119 C24 C23 H35 120.119

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.