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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

HF/6-31G(2df,p)


Point group is D6h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4243 0.0000   1.4243 0.0000 0.0000
C2 1.2335 0.7122 0.0000   0.7122 1.2335 0.0000
C3 1.2335 -0.7122 0.0000   -0.7122 1.2335 0.0000
C4 0.0000 -1.4243 0.0000   -1.4243 0.0000 0.0000
C5 -1.2335 -0.7122 0.0000   -0.7122 -1.2335 0.0000
C6 -1.2335 0.7122 0.0000   0.7122 -1.2335 0.0000
C7 0.0000 2.8192 0.0000   2.8192 0.0000 0.0000
C8 2.4415 1.4096 0.0000   1.4096 2.4415 0.0000
C9 2.4415 -1.4096 0.0000   -1.4096 2.4415 0.0000
C10 0.0000 -2.8192 0.0000   -2.8192 0.0000 0.0000
C11 -2.4415 -1.4096 0.0000   -1.4096 -2.4415 0.0000
C12 -2.4415 1.4096 0.0000   1.4096 -2.4415 0.0000
C13 1.2451 3.5071 0.0000   3.5071 1.2451 0.0000
C14 2.4147 2.8318 0.0000   2.8318 2.4147 0.0000
C15 3.6598 0.6753 0.0000   0.6753 3.6598 0.0000
C16 3.6598 -0.6753 0.0000   -0.6753 3.6598 0.0000
C17 2.4147 -2.8318 0.0000   -2.8318 2.4147 0.0000
C18 1.2451 -3.5071 0.0000   -3.5071 1.2451 0.0000
C19 -1.2451 -3.5071 0.0000   -3.5071 -1.2451 0.0000
C20 -2.4147 -2.8318 0.0000   -2.8318 -2.4147 0.0000
C21 -3.6598 -0.6753 0.0000   -0.6753 -3.6598 0.0000
C22 -3.6598 0.6753 0.0000   0.6753 -3.6598 0.0000
C23 -2.4147 2.8318 0.0000   2.8318 -2.4147 0.0000
C24 -1.2451 3.5071 0.0000   3.5071 -1.2451 0.0000
H25 1.2409 4.5831 0.0000   4.5831 1.2409 0.0000
H26 3.3486 3.3662 0.0000   3.3662 3.3486 0.0000
H27 4.5895 1.2169 0.0000   1.2169 4.5895 0.0000
H28 4.5895 -1.2169 0.0000   -1.2169 4.5895 0.0000
H29 3.3486 -3.3662 0.0000   -3.3662 3.3486 0.0000
H30 1.2409 -4.5831 0.0000   -4.5831 1.2409 0.0000
H31 -1.2409 -4.5831 0.0000   -4.5831 -1.2409 0.0000
H32 -3.3486 -3.3662 0.0000   -3.3662 -3.3486 0.0000
H33 -4.5895 -1.2169 0.0000   -1.2169 -4.5895 0.0000
H34 -4.5895 1.2169 0.0000   1.2169 -4.5895 0.0000
H35 -3.3486 3.3662 0.0000   3.3662 -3.3486 0.0000
H36 -1.2409 4.5831 0.0000   4.5831 -1.2409 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 1.4243 2.4670 2.8486 2.4670 1.4243 1.3949 2.4416 3.7406 4.2436 3.7406 2.4416 2.4266 2.7950 3.7357 4.2193 4.8934 5.0862 5.0862 4.8934 4.2193 3.7357 2.7950 2.4266 3.3938 3.8709 4.5942 5.2952 5.8449 6.1342 6.1342 5.8449 5.2952 4.5942 3.8709 3.3938
C2 1.4243 1.4243 2.4670 2.8486 2.4670 2.4416 1.3949 2.4416 3.7406 4.2436 3.7406 2.7950 2.4266 2.4266 2.7950 3.7357 4.2193 4.8934 5.0862 5.0862 4.8934 4.2193 3.7357 3.8709 3.3938 3.3938 3.8709 4.5942 5.2952 5.8449 6.1342 6.1342 5.8449 5.2952 4.5942
C3 2.4670 1.4243 1.4243 2.4670 2.8486 3.7406 2.4416 1.3949 2.4416 3.7406 4.2436 4.2193 3.7357 2.7950 2.4266 2.4266 2.7950 3.7357 4.2193 4.8934 5.0862 5.0862 4.8934 5.2952 4.5942 3.8709 3.3938 3.3938 3.8709 4.5942 5.2952 5.8449 6.1342 6.1342 5.8449
C4 2.8486 2.4670 1.4243 1.4243 2.4670 4.2436 3.7406 2.4416 1.3949 2.4416 3.7406 5.0862 4.8934 4.2193 3.7357 2.7950 2.4266 2.4266 2.7950 3.7357 4.2193 4.8934 5.0862 6.1342 5.8449 5.2952 4.5942 3.8709 3.3938 3.3938 3.8709 4.5942 5.2952 5.8449 6.1342
C5 2.4670 2.8486 2.4670 1.4243 1.4243 3.7406 4.2436 3.7406 2.4416 1.3949 2.4416 4.8934 5.0862 5.0862 4.8934 4.2193 3.7357 2.7950 2.4266 2.4266 2.7950 3.7357 4.2193 5.8449 6.1342 6.1342 5.8449 5.2952 4.5942 3.8709 3.3938 3.3938 3.8709 4.5942 5.2952
C6 1.4243 2.4670 2.8486 2.4670 1.4243 2.4416 3.7406 4.2436 3.7406 2.4416 1.3949 3.7357 4.2193 4.8934 5.0862 5.0862 4.8934 4.2193 3.7357 2.7950 2.4266 2.4266 2.7950 4.5942 5.2952 5.8449 6.1342 6.1342 5.8449 5.2952 4.5942 3.8709 3.3938 3.3938 3.8709
C7 1.3949 2.4416 3.7406 4.2436 3.7406 2.4416 2.8192 4.8831 5.6385 4.8831 2.8192 1.4225 2.4147 4.2416 5.0602 6.1454 6.4477 6.4477 6.1454 5.0602 4.2416 2.4147 1.4225 2.1566 3.3930 4.8612 6.1118 7.0337 7.5056 7.5056 7.0337 6.1118 4.8612 3.3930 2.1566
C8 2.4416 1.3949 2.4416 3.7406 4.2436 3.7406 2.8192 2.8192 4.8831 5.6385 4.8831 2.4147 1.4225 1.4225 2.4147 4.2416 5.0602 6.1454 6.4477 6.4477 6.1454 5.0602 4.2416 3.3930 2.1566 2.1566 3.3930 4.8612 6.1118 7.0337 7.5056 7.5056 7.0337 6.1118 4.8612
C9 3.7406 2.4416 1.3949 2.4416 3.7406 4.2436 4.8831 2.8192 2.8192 4.8831 5.6385 5.0602 4.2416 2.4147 1.4225 1.4225 2.4147 4.2416 5.0602 6.1454 6.4477 6.4477 6.1454 6.1118 4.8612 3.3930 2.1566 2.1566 3.3930 4.8612 6.1118 7.0337 7.5056 7.5056 7.0337
C10 4.2436 3.7406 2.4416 1.3949 2.4416 3.7406 5.6385 4.8831 2.8192 2.8192 4.8831 6.4477 6.1454 5.0602 4.2416 2.4147 1.4225 1.4225 2.4147 4.2416 5.0602 6.1454 6.4477 7.5056 7.0337 6.1118 4.8612 3.3930 2.1566 2.1566 3.3930 4.8612 6.1118 7.0337 7.5056
C11 3.7406 4.2436 3.7406 2.4416 1.3949 2.4416 4.8831 5.6385 4.8831 2.8192 2.8192 6.1454 6.4477 6.4477 6.1454 5.0602 4.2416 2.4147 1.4225 1.4225 2.4147 4.2416 5.0602 7.0337 7.5056 7.5056 7.0337 6.1118 4.8612 3.3930 2.1566 2.1566 3.3930 4.8612 6.1118
C12 2.4416 3.7406 4.2436 3.7406 2.4416 1.3949 2.8192 4.8831 5.6385 4.8831 2.8192 4.2416 5.0602 6.1454 6.4477 6.4477 6.1454 5.0602 4.2416 2.4147 1.4225 1.4225 2.4147 4.8612 6.1118 7.0337 7.5056 7.5056 7.0337 6.1118 4.8612 3.3930 2.1566 2.1566 3.3930
C13 2.4266 2.7950 4.2193 5.0862 4.8934 3.7357 1.4225 2.4147 5.0602 6.4477 6.1454 4.2416 1.3506 3.7216 4.8294 6.4460 7.0143 7.4432 7.3196 6.4460 5.6637 3.7216 2.4902 1.0760 2.1082 4.0535 5.7880 7.1880 8.0902 8.4636 8.2671 7.5073 6.2680 4.5958 2.7089
C14 2.7950 2.4266 3.7357 4.8934 5.0862 4.2193 2.4147 1.4225 4.2416 6.1454 6.4477 5.0602 1.3506 2.4902 3.7216 5.6637 6.4460 7.3196 7.4432 7.0143 6.4460 4.8294 3.7216 2.1082 1.0760 2.7089 4.5958 6.2680 7.5073 8.2671 8.4636 8.0902 7.1880 5.7880 4.0535
C15 3.7357 2.4266 2.7950 4.2193 5.0862 4.8934 4.2416 1.4225 2.4147 5.0602 6.4477 6.1454 3.7216 2.4902 1.3506 3.7216 4.8294 6.4460 7.0143 7.4432 7.3196 6.4460 5.6637 4.5958 2.7089 1.0760 2.1082 4.0535 5.7880 7.1880 8.0902 8.4636 8.2671 7.5073 6.2680
C16 4.2193 2.7950 2.4266 3.7357 4.8934 5.0862 5.0602 2.4147 1.4225 4.2416 6.1454 6.4477 4.8294 3.7216 1.3506 2.4902 3.7216 5.6637 6.4460 7.3196 7.4432 7.0143 6.4460 5.7880 4.0535 2.1082 1.0760 2.7089 4.5958 6.2680 7.5073 8.2671 8.4636 8.0902 7.1880
C17 4.8934 3.7357 2.4266 2.7950 4.2193 5.0862 6.1454 4.2416 1.4225 2.4147 5.0602 6.4477 6.4460 5.6637 3.7216 2.4902 1.3506 3.7216 4.8294 6.4460 7.0143 7.4432 7.3196 7.5073 6.2680 4.5958 2.7089 1.0760 2.1082 4.0535 5.7880 7.1880 8.0902 8.4636 8.2671
C18 5.0862 4.2193 2.7950 2.4266 3.7357 4.8934 6.4477 5.0602 2.4147 1.4225 4.2416 6.1454 7.0143 6.4460 4.8294 3.7216 1.3506 2.4902 3.7216 5.6637 6.4460 7.3196 7.4432 8.0902 7.1880 5.7880 4.0535 2.1082 1.0760 2.7089 4.5958 6.2680 7.5073 8.2671 8.4636
C19 5.0862 4.8934 3.7357 2.4266 2.7950 4.2193 6.4477 6.1454 4.2416 1.4225 2.4147 5.0602 7.4432 7.3196 6.4460 5.6637 3.7216 2.4902 1.3506 3.7216 4.8294 6.4460 7.0143 8.4636 8.2671 7.5073 6.2680 4.5958 2.7089 1.0760 2.1082 4.0535 5.7880 7.1880 8.0902
C20 4.8934 5.0862 4.2193 2.7950 2.4266 3.7357 6.1454 6.4477 5.0602 2.4147 1.4225 4.2416 7.3196 7.4432 7.0143 6.4460 4.8294 3.7216 1.3506 2.4902 3.7216 5.6637 6.4460 8.2671 8.4636 8.0902 7.1880 5.7880 4.0535 2.1082 1.0760 2.7089 4.5958 6.2680 7.5073
C21 4.2193 5.0862 4.8934 3.7357 2.4266 2.7950 5.0602 6.4477 6.1454 4.2416 1.4225 2.4147 6.4460 7.0143 7.4432 7.3196 6.4460 5.6637 3.7216 2.4902 1.3506 3.7216 4.8294 7.1880 8.0902 8.4636 8.2671 7.5073 6.2680 4.5958 2.7089 1.0760 2.1082 4.0535 5.7880
C22 3.7357 4.8934 5.0862 4.2193 2.7950 2.4266 4.2416 6.1454 6.4477 5.0602 2.4147 1.4225 5.6637 6.4460 7.3196 7.4432 7.0143 6.4460 4.8294 3.7216 1.3506 2.4902 3.7216 6.2680 7.5073 8.2671 8.4636 8.0902 7.1880 5.7880 4.0535 2.1082 1.0760 2.7089 4.5958
C23 2.7950 4.2193 5.0862 4.8934 3.7357 2.4266 2.4147 5.0602 6.4477 6.1454 4.2416 1.4225 3.7216 4.8294 6.4460 7.0143 7.4432 7.3196 6.4460 5.6637 3.7216 2.4902 1.3506 4.0535 5.7880 7.1880 8.0902 8.4636 8.2671 7.5073 6.2680 4.5958 2.7089 1.0760 2.1082
C24 2.4266 3.7357 4.8934 5.0862 4.2193 2.7950 1.4225 4.2416 6.1454 6.4477 5.0602 2.4147 2.4902 3.7216 5.6637 6.4460 7.3196 7.4432 7.0143 6.4460 4.8294 3.7216 1.3506 2.7089 4.5958 6.2680 7.5073 8.2671 8.4636 8.0902 7.1880 5.7880 4.0535 2.1082 1.0760
H25 3.3938 3.8709 5.2952 6.1342 5.8449 4.5942 2.1566 3.3930 6.1118 7.5056 7.0337 4.8612 1.0760 2.1082 4.5958 5.7880 7.5073 8.0902 8.4636 8.2671 7.1880 6.2680 4.0535 2.7089 2.4337 4.7481 6.6972 8.2240 9.1662 9.4962 9.1791 8.2240 6.7325 4.7481 2.4819
H26 3.8709 3.3938 4.5942 5.8449 6.1342 5.2952 3.3930 2.1566 4.8612 7.0337 7.5056 6.1118 2.1082 1.0760 2.7089 4.0535 6.2680 7.1880 8.2671 8.4636 8.0902 7.5073 5.7880 4.5958 2.4337 2.4819 4.7481 6.7325 8.2240 9.1791 9.4962 9.1662 8.2240 6.6972 4.7481
H27 4.5942 3.3938 3.8709 5.2952 6.1342 5.8449 4.8612 2.1566 3.3930 6.1118 7.5056 7.0337 4.0535 2.7089 1.0760 2.1082 4.5958 5.7880 7.5073 8.0902 8.4636 8.2671 7.1880 6.2680 4.7481 2.4819 2.4337 4.7481 6.6972 8.2240 9.1662 9.4962 9.1791 8.2240 6.7325
H28 5.2952 3.8709 3.3938 4.5942 5.8449 6.1342 6.1118 3.3930 2.1566 4.8612 7.0337 7.5056 5.7880 4.5958 2.1082 1.0760 2.7089 4.0535 6.2680 7.1880 8.2671 8.4636 8.0902 7.5073 6.6972 4.7481 2.4337 2.4819 4.7481 6.7325 8.2240 9.1791 9.4962 9.1662 8.2240
H29 5.8449 4.5942 3.3938 3.8709 5.2952 6.1342 7.0337 4.8612 2.1566 3.3930 6.1118 7.5056 7.1880 6.2680 4.0535 2.7089 1.0760 2.1082 4.5958 5.7880 7.5073 8.0902 8.4636 8.2671 8.2240 6.7325 4.7481 2.4819 2.4337 4.7481 6.6972 8.2240 9.1662 9.4962 9.1791
H30 6.1342 5.2952 3.8709 3.3938 4.5942 5.8449 7.5056 6.1118 3.3930 2.1566 4.8612 7.0337 8.0902 7.5073 5.7880 4.5958 2.1082 1.0760 2.7089 4.0535 6.2680 7.1880 8.2671 8.4636 9.1662 8.2240 6.6972 4.7481 2.4337 2.4819 4.7481 6.7325 8.2240 9.1791 9.4962
H31 6.1342 5.8449 4.5942 3.3938 3.8709 5.2952 7.5056 7.0337 4.8612 2.1566 3.3930 6.1118 8.4636 8.2671 7.1880 6.2680 4.0535 2.7089 1.0760 2.1082 4.5958 5.7880 7.5073 8.0902 9.4962 9.1791 8.2240 6.7325 4.7481 2.4819 2.4337 4.7481 6.6972 8.2240 9.1662
H32 5.8449 6.1342 5.2952 3.8709 3.3938 4.5942 7.0337 7.5056 6.1118 3.3930 2.1566 4.8612 8.2671 8.4636 8.0902 7.5073 5.7880 4.5958 2.1082 1.0760 2.7089 4.0535 6.2680 7.1880 9.1791 9.4962 9.1662 8.2240 6.6972 4.7481 2.4337 2.4819 4.7481 6.7325 8.2240
H33 5.2952 6.1342 5.8449 4.5942 3.3938 3.8709 6.1118 7.5056 7.0337 4.8612 2.1566 3.3930 7.5073 8.0902 8.4636 8.2671 7.1880 6.2680 4.0535 2.7089 1.0760 2.1082 4.5958 5.7880 8.2240 9.1662 9.4962 9.1791 8.2240 6.7325 4.7481 2.4819 2.4337 4.7481 6.6972
H34 4.5942 5.8449 6.1342 5.2952 3.8709 3.3938 4.8612 7.0337 7.5056 6.1118 3.3930 2.1566 6.2680 7.1880 8.2671 8.4636 8.0902 7.5073 5.7880 4.5958 2.1082 1.0760 2.7089 4.0535 6.7325 8.2240 9.1791 9.4962 9.1662 8.2240 6.6972 4.7481 2.4337 2.4819 4.7481
H35 3.8709 5.2952 6.1342 5.8449 4.5942 3.3938 3.3930 6.1118 7.5056 7.0337 4.8612 2.1566 4.5958 5.7880 7.5073 8.0902 8.4636 8.2671 7.1880 6.2680 4.0535 2.7089 1.0760 2.1082 4.7481 6.6972 8.2240 9.1662 9.4962 9.1791 8.2240 6.7325 4.7481 2.4819 2.4337
H36 3.3938 4.5942 5.8449 6.1342 5.2952 3.8709 2.1566 4.8612 7.0337 7.5056 6.1118 3.3930 2.7089 4.0535 6.2680 7.1880 8.2671 8.4636 8.0902 7.5073 5.7880 4.5958 2.1082 1.0760 2.4819 4.7481 6.7325 8.2240 9.1791 9.4962 9.1662 8.2240 6.6972 4.7481 2.4337
Maximum atom distance is 9.4962Å between atoms H26 and H32.
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 118.920 C1 C7 C24 118.920
C2 C1 C6 120.000 C2 C1 C7 120.000
C2 C3 C4 120.000 C2 C3 C9 120.000
C2 C8 C14 118.920 C2 C8 C15 118.920
C3 C2 C8 120.000 C3 C4 C5 120.000
C3 C4 C10 120.000 C3 C9 C16 118.920
C3 C9 C17 118.920 C4 C3 C9 120.000
C4 C5 C6 120.000 C4 C5 C11 120.000
C4 C10 C18 118.920 C4 C10 C19 118.920
C5 C4 C10 120.000 C5 C6 C12 120.000
C5 C11 C20 118.920 C5 C11 C21 118.920
C6 C1 C7 120.000 C6 C5 C11 120.000
C6 C12 C22 118.920 C6 C12 C23 118.920
C7 C13 C14 121.080 C7 C24 C23 121.080
C8 C14 C13 121.080 C8 C15 C16 121.080
C9 C16 C15 121.080 C9 C17 C18 121.080
C10 C18 C17 121.080 C10 C19 C20 121.080
C11 C20 C19 121.080 C11 C21 C22 121.080
C12 C22 C21 121.080 C12 C23 C24 121.080
C13 C7 C24 122.161 C14 C8 C15 122.161
C16 C9 C17 122.161 C18 C10 C19 122.161
C20 C11 C21 122.161 C22 C12 C23 122.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C13 H25 118.699 C7 C24 H36 118.699
C8 C14 H26 118.699 C8 C15 H27 118.699
C9 C16 H28 118.699 C9 C17 H29 118.699
C10 C18 H30 118.699 C10 C19 H31 118.699
C11 C20 H32 118.699 C11 C21 H33 118.699
C12 C22 H34 118.699 C12 C23 H35 118.699
C13 C14 H26 120.221 C14 C13 H25 120.221
C15 C16 H28 120.221 C16 C15 H27 120.221
C17 C18 H30 120.221 C18 C17 H29 120.221
C19 C20 H32 120.221 C20 C19 H31 120.221
C21 C22 H34 120.221 C22 C21 H33 120.221
C23 C24 H36 120.221 C24 C23 H35 120.221

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