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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

G3
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is D6h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4225 0.0000   1.4225 0.0000 0.0000
C2 1.2319 0.7113 0.0000   0.7113 1.2319 0.0000
C3 1.2319 -0.7113 0.0000   -0.7113 1.2319 0.0000
C4 0.0000 -1.4225 0.0000   -1.4225 0.0000 0.0000
C5 -1.2319 -0.7113 0.0000   -0.7113 -1.2319 0.0000
C6 -1.2319 0.7113 0.0000   0.7113 -1.2319 0.0000
C7 0.0000 2.8445 0.0000   2.8445 0.0000 0.0000
C8 2.4634 1.4222 0.0000   1.4222 2.4634 0.0000
C9 2.4634 -1.4222 0.0000   -1.4222 2.4634 0.0000
C10 0.0000 -2.8445 0.0000   -2.8445 0.0000 0.0000
C11 -2.4634 -1.4222 0.0000   -1.4222 -2.4634 0.0000
C12 -2.4634 1.4222 0.0000   1.4222 -2.4634 0.0000
C13 1.2435 3.5289 0.0000   3.5289 1.2435 0.0000
C14 2.4344 2.8414 0.0000   2.8414 2.4344 0.0000
C15 3.6779 0.6875 0.0000   0.6875 3.6779 0.0000
C16 3.6779 -0.6875 0.0000   -0.6875 3.6779 0.0000
C17 2.4344 -2.8414 0.0000   -2.8414 2.4344 0.0000
C18 1.2435 -3.5289 0.0000   -3.5289 1.2435 0.0000
C19 -1.2435 -3.5289 0.0000   -3.5289 -1.2435 0.0000
C20 -2.4344 -2.8414 0.0000   -2.8414 -2.4344 0.0000
C21 -3.6779 -0.6875 0.0000   -0.6875 -3.6779 0.0000
C22 -3.6779 0.6875 0.0000   0.6875 -3.6779 0.0000
C23 -2.4344 2.8414 0.0000   2.8414 -2.4344 0.0000
C24 -1.2435 3.5289 0.0000   3.5289 -1.2435 0.0000
H25 1.2430 4.6181 0.0000   4.6181 1.2430 0.0000
H26 3.3779 3.3855 0.0000   3.3855 3.3779 0.0000
H27 4.6209 1.2326 0.0000   1.2326 4.6209 0.0000
H28 4.6209 -1.2326 0.0000   -1.2326 4.6209 0.0000
H29 3.3779 -3.3855 0.0000   -3.3855 3.3779 0.0000
H30 1.2430 -4.6181 0.0000   -4.6181 1.2430 0.0000
H31 -1.2430 -4.6181 0.0000   -4.6181 -1.2430 0.0000
H32 -3.3779 -3.3855 0.0000   -3.3855 -3.3779 0.0000
H33 -4.6209 -1.2326 0.0000   -1.2326 -4.6209 0.0000
H34 -4.6209 1.2326 0.0000   1.2326 -4.6209 0.0000
H35 -3.3779 3.3855 0.0000   3.3855 -3.3779 0.0000
H36 -1.2430 4.6181 0.0000   4.6181 -1.2430 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 1.4225 2.4638 2.8450 2.4638 1.4225 1.4220 2.4634 3.7631 4.2670 3.7631 2.4634 2.4461 2.8177 3.7506 4.2402 4.9099 5.1052 5.1052 4.9099 4.2402 3.7506 2.8177 2.4461 3.4289 3.9069 4.6248 5.3294 5.8760 6.1672 6.1672 5.8760 5.3294 4.6248 3.9069 3.4289
C2 1.4225 1.4225 2.4638 2.8450 2.4638 2.4634 1.4220 2.4634 3.7631 4.2670 3.7631 2.8177 2.4461 2.4461 2.8177 3.7506 4.2402 4.9099 5.1052 5.1052 4.9099 4.2402 3.7506 3.9069 3.4289 3.4289 3.9069 4.6248 5.3294 5.8760 6.1672 6.1672 5.8760 5.3294 4.6248
C3 2.4638 1.4225 1.4225 2.4638 2.8450 3.7631 2.4634 1.4220 2.4634 3.7631 4.2670 4.2402 3.7506 2.8177 2.4461 2.4461 2.8177 3.7506 4.2402 4.9099 5.1052 5.1052 4.9099 5.3294 4.6248 3.9069 3.4289 3.4289 3.9069 4.6248 5.3294 5.8760 6.1672 6.1672 5.8760
C4 2.8450 2.4638 1.4225 1.4225 2.4638 4.2670 3.7631 2.4634 1.4220 2.4634 3.7631 5.1052 4.9099 4.2402 3.7506 2.8177 2.4461 2.4461 2.8177 3.7506 4.2402 4.9099 5.1052 6.1672 5.8760 5.3294 4.6248 3.9069 3.4289 3.4289 3.9069 4.6248 5.3294 5.8760 6.1672
C5 2.4638 2.8450 2.4638 1.4225 1.4225 3.7631 4.2670 3.7631 2.4634 1.4220 2.4634 4.9099 5.1052 5.1052 4.9099 4.2402 3.7506 2.8177 2.4461 2.4461 2.8177 3.7506 4.2402 5.8760 6.1672 6.1672 5.8760 5.3294 4.6248 3.9069 3.4289 3.4289 3.9069 4.6248 5.3294
C6 1.4225 2.4638 2.8450 2.4638 1.4225 2.4634 3.7631 4.2670 3.7631 2.4634 1.4220 3.7506 4.2402 4.9099 5.1052 5.1052 4.9099 4.2402 3.7506 2.8177 2.4461 2.4461 2.8177 4.6248 5.3294 5.8760 6.1672 6.1672 5.8760 5.3294 4.6248 3.9069 3.4289 3.4289 3.9069
C7 1.4220 2.4634 3.7631 4.2670 3.7631 2.4634 2.8445 4.9268 5.6890 4.9268 2.8445 1.4195 2.4344 4.2637 5.0992 6.1851 6.4936 6.4936 6.1851 5.0992 4.2637 2.4344 1.4195 2.1658 3.4210 4.8940 6.1624 7.0868 7.5654 7.5654 7.0868 6.1624 4.8940 3.4210 2.1658
C8 2.4634 1.4220 2.4634 3.7631 4.2670 3.7631 2.8445 2.8445 4.9268 5.6890 4.9268 2.4344 1.4195 1.4195 2.4344 4.2637 5.0992 6.1851 6.4936 6.4936 6.1851 5.0992 4.2637 3.4210 2.1658 2.1658 3.4210 4.8940 6.1624 7.0868 7.5654 7.5654 7.0868 6.1624 4.8940
C9 3.7631 2.4634 1.4220 2.4634 3.7631 4.2670 4.9268 2.8445 2.8445 4.9268 5.6890 5.0992 4.2637 2.4344 1.4195 1.4195 2.4344 4.2637 5.0992 6.1851 6.4936 6.4936 6.1851 6.1624 4.8940 3.4210 2.1658 2.1658 3.4210 4.8940 6.1624 7.0868 7.5654 7.5654 7.0868
C10 4.2670 3.7631 2.4634 1.4220 2.4634 3.7631 5.6890 4.9268 2.8445 2.8445 4.9268 6.4936 6.1851 5.0992 4.2637 2.4344 1.4195 1.4195 2.4344 4.2637 5.0992 6.1851 6.4936 7.5654 7.0868 6.1624 4.8940 3.4210 2.1658 2.1658 3.4210 4.8940 6.1624 7.0868 7.5654
C11 3.7631 4.2670 3.7631 2.4634 1.4220 2.4634 4.9268 5.6890 4.9268 2.8445 2.8445 6.1851 6.4936 6.4936 6.1851 5.0992 4.2637 2.4344 1.4195 1.4195 2.4344 4.2637 5.0992 7.0868 7.5654 7.5654 7.0868 6.1624 4.8940 3.4210 2.1658 2.1658 3.4210 4.8940 6.1624
C12 2.4634 3.7631 4.2670 3.7631 2.4634 1.4220 2.8445 4.9268 5.6890 4.9268 2.8445 4.2637 5.0992 6.1851 6.4936 6.4936 6.1851 5.0992 4.2637 2.4344 1.4195 1.4195 2.4344 4.8940 6.1624 7.0868 7.5654 7.5654 7.0868 6.1624 4.8940 3.4210 2.1658 2.1658 3.4210
C13 2.4461 2.8177 4.2402 5.1052 4.9099 3.7506 1.4195 2.4344 5.0992 6.4936 6.1851 4.2637 1.3750 3.7416 4.8687 6.4807 7.0578 7.4832 7.3558 6.4807 5.6828 3.7416 2.4871 1.0892 2.1392 4.0841 5.8377 7.2364 8.1471 8.5181 8.3167 7.5541 6.2980 4.6237 2.7146
C14 2.8177 2.4461 3.7506 4.9099 5.1052 4.2402 2.4344 1.4195 4.2637 6.1851 6.4936 5.0992 1.3750 2.4871 3.7416 5.6828 6.4807 7.3558 7.4832 7.0578 6.4807 4.8687 3.7416 2.1392 1.0892 2.7146 4.6237 6.2980 7.5541 8.3167 8.5181 8.1471 7.2364 5.8377 4.0841
C15 3.7506 2.4461 2.8177 4.2402 5.1052 4.9099 4.2637 1.4195 2.4344 5.0992 6.4936 6.1851 3.7416 2.4871 1.3750 3.7416 4.8687 6.4807 7.0578 7.4832 7.3558 6.4807 5.6828 4.6237 2.7146 1.0892 2.1392 4.0841 5.8377 7.2364 8.1471 8.5181 8.3167 7.5541 6.2980
C16 4.2402 2.8177 2.4461 3.7506 4.9099 5.1052 5.0992 2.4344 1.4195 4.2637 6.1851 6.4936 4.8687 3.7416 1.3750 2.4871 3.7416 5.6828 6.4807 7.3558 7.4832 7.0578 6.4807 5.8377 4.0841 2.1392 1.0892 2.7146 4.6237 6.2980 7.5541 8.3167 8.5181 8.1471 7.2364
C17 4.9099 3.7506 2.4461 2.8177 4.2402 5.1052 6.1851 4.2637 1.4195 2.4344 5.0992 6.4936 6.4807 5.6828 3.7416 2.4871 1.3750 3.7416 4.8687 6.4807 7.0578 7.4832 7.3558 7.5541 6.2980 4.6237 2.7146 1.0892 2.1392 4.0841 5.8377 7.2364 8.1471 8.5181 8.3167
C18 5.1052 4.2402 2.8177 2.4461 3.7506 4.9099 6.4936 5.0992 2.4344 1.4195 4.2637 6.1851 7.0578 6.4807 4.8687 3.7416 1.3750 2.4871 3.7416 5.6828 6.4807 7.3558 7.4832 8.1471 7.2364 5.8377 4.0841 2.1392 1.0892 2.7146 4.6237 6.2980 7.5541 8.3167 8.5181
C19 5.1052 4.9099 3.7506 2.4461 2.8177 4.2402 6.4936 6.1851 4.2637 1.4195 2.4344 5.0992 7.4832 7.3558 6.4807 5.6828 3.7416 2.4871 1.3750 3.7416 4.8687 6.4807 7.0578 8.5181 8.3167 7.5541 6.2980 4.6237 2.7146 1.0892 2.1392 4.0841 5.8377 7.2364 8.1471
C20 4.9099 5.1052 4.2402 2.8177 2.4461 3.7506 6.1851 6.4936 5.0992 2.4344 1.4195 4.2637 7.3558 7.4832 7.0578 6.4807 4.8687 3.7416 1.3750 2.4871 3.7416 5.6828 6.4807 8.3167 8.5181 8.1471 7.2364 5.8377 4.0841 2.1392 1.0892 2.7146 4.6237 6.2980 7.5541
C21 4.2402 5.1052 4.9099 3.7506 2.4461 2.8177 5.0992 6.4936 6.1851 4.2637 1.4195 2.4344 6.4807 7.0578 7.4832 7.3558 6.4807 5.6828 3.7416 2.4871 1.3750 3.7416 4.8687 7.2364 8.1471 8.5181 8.3167 7.5541 6.2980 4.6237 2.7146 1.0892 2.1392 4.0841 5.8377
C22 3.7506 4.9099 5.1052 4.2402 2.8177 2.4461 4.2637 6.1851 6.4936 5.0992 2.4344 1.4195 5.6828 6.4807 7.3558 7.4832 7.0578 6.4807 4.8687 3.7416 1.3750 2.4871 3.7416 6.2980 7.5541 8.3167 8.5181 8.1471 7.2364 5.8377 4.0841 2.1392 1.0892 2.7146 4.6237
C23 2.8177 4.2402 5.1052 4.9099 3.7506 2.4461 2.4344 5.0992 6.4936 6.1851 4.2637 1.4195 3.7416 4.8687 6.4807 7.0578 7.4832 7.3558 6.4807 5.6828 3.7416 2.4871 1.3750 4.0841 5.8377 7.2364 8.1471 8.5181 8.3167 7.5541 6.2980 4.6237 2.7146 1.0892 2.1392
C24 2.4461 3.7506 4.9099 5.1052 4.2402 2.8177 1.4195 4.2637 6.1851 6.4936 5.0992 2.4344 2.4871 3.7416 5.6828 6.4807 7.3558 7.4832 7.0578 6.4807 4.8687 3.7416 1.3750 2.7146 4.6237 6.2980 7.5541 8.3167 8.5181 8.1471 7.2364 5.8377 4.0841 2.1392 1.0892
H25 3.4289 3.9069 5.3294 6.1672 5.8760 4.6248 2.1658 3.4210 6.1624 7.5654 7.0868 4.8940 1.0892 2.1392 4.6237 5.8377 7.5541 8.1471 8.5181 8.3167 7.2364 6.2980 4.0841 2.7146 2.4652 4.7825 6.7559 8.2835 9.2363 9.5650 9.2418 8.2835 6.7710 4.7825 2.4859
H26 3.9069 3.4289 4.6248 5.8760 6.1672 5.3294 3.4210 2.1658 4.8940 7.0868 7.5654 6.1624 2.1392 1.0892 2.7146 4.0841 6.2980 7.2364 8.3167 8.5181 8.1471 7.5541 5.8377 4.6237 2.4652 2.4859 4.7825 6.7710 8.2835 9.2418 9.5650 9.2363 8.2835 6.7559 4.7825
H27 4.6248 3.4289 3.9069 5.3294 6.1672 5.8760 4.8940 2.1658 3.4210 6.1624 7.5654 7.0868 4.0841 2.7146 1.0892 2.1392 4.6237 5.8377 7.5541 8.1471 8.5181 8.3167 7.2364 6.2980 4.7825 2.4859 2.4652 4.7825 6.7559 8.2835 9.2363 9.5650 9.2418 8.2835 6.7710
H28 5.3294 3.9069 3.4289 4.6248 5.8760 6.1672 6.1624 3.4210 2.1658 4.8940 7.0868 7.5654 5.8377 4.6237 2.1392 1.0892 2.7146 4.0841 6.2980 7.2364 8.3167 8.5181 8.1471 7.5541 6.7559 4.7825 2.4652 2.4859 4.7825 6.7710 8.2835 9.2418 9.5650 9.2363 8.2835
H29 5.8760 4.6248 3.4289 3.9069 5.3294 6.1672 7.0868 4.8940 2.1658 3.4210 6.1624 7.5654 7.2364 6.2980 4.0841 2.7146 1.0892 2.1392 4.6237 5.8377 7.5541 8.1471 8.5181 8.3167 8.2835 6.7710 4.7825 2.4859 2.4652 4.7825 6.7559 8.2835 9.2363 9.5650 9.2418
H30 6.1672 5.3294 3.9069 3.4289 4.6248 5.8760 7.5654 6.1624 3.4210 2.1658 4.8940 7.0868 8.1471 7.5541 5.8377 4.6237 2.1392 1.0892 2.7146 4.0841 6.2980 7.2364 8.3167 8.5181 9.2363 8.2835 6.7559 4.7825 2.4652 2.4859 4.7825 6.7710 8.2835 9.2418 9.5650
H31 6.1672 5.8760 4.6248 3.4289 3.9069 5.3294 7.5654 7.0868 4.8940 2.1658 3.4210 6.1624 8.5181 8.3167 7.2364 6.2980 4.0841 2.7146 1.0892 2.1392 4.6237 5.8377 7.5541 8.1471 9.5650 9.2418 8.2835 6.7710 4.7825 2.4859 2.4652 4.7825 6.7559 8.2835 9.2363
H32 5.8760 6.1672 5.3294 3.9069 3.4289 4.6248 7.0868 7.5654 6.1624 3.4210 2.1658 4.8940 8.3167 8.5181 8.1471 7.5541 5.8377 4.6237 2.1392 1.0892 2.7146 4.0841 6.2980 7.2364 9.2418 9.5650 9.2363 8.2835 6.7559 4.7825 2.4652 2.4859 4.7825 6.7710 8.2835
H33 5.3294 6.1672 5.8760 4.6248 3.4289 3.9069 6.1624 7.5654 7.0868 4.8940 2.1658 3.4210 7.5541 8.1471 8.5181 8.3167 7.2364 6.2980 4.0841 2.7146 1.0892 2.1392 4.6237 5.8377 8.2835 9.2363 9.5650 9.2418 8.2835 6.7710 4.7825 2.4859 2.4652 4.7825 6.7559
H34 4.6248 5.8760 6.1672 5.3294 3.9069 3.4289 4.8940 7.0868 7.5654 6.1624 3.4210 2.1658 6.2980 7.2364 8.3167 8.5181 8.1471 7.5541 5.8377 4.6237 2.1392 1.0892 2.7146 4.0841 6.7710 8.2835 9.2418 9.5650 9.2363 8.2835 6.7559 4.7825 2.4652 2.4859 4.7825
H35 3.9069 5.3294 6.1672 5.8760 4.6248 3.4289 3.4210 6.1624 7.5654 7.0868 4.8940 2.1658 4.6237 5.8377 7.5541 8.1471 8.5181 8.3167 7.2364 6.2980 4.0841 2.7146 1.0892 2.1392 4.7825 6.7559 8.2835 9.2363 9.5650 9.2418 8.2835 6.7710 4.7825 2.4859 2.4652
H36 3.4289 4.6248 5.8760 6.1672 5.3294 3.9069 2.1658 4.8940 7.0868 7.5654 6.1624 3.4210 2.7146 4.0841 6.2980 7.2364 8.3167 8.5181 8.1471 7.5541 5.8377 4.6237 2.1392 1.0892 2.4859 4.7825 6.7710 8.2835 9.2418 9.5650 9.2363 8.2835 6.7559 4.7825 2.4652
Maximum atom distance is 9.5650Å between atoms H25 and H31.
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 118.922 C1 C7 C24 118.922
C2 C1 C6 120.000 C2 C1 C7 120.000
C2 C3 C4 120.000 C2 C3 C9 120.000
C2 C8 C14 118.922 C2 C8 C15 118.922
C3 C2 C8 120.000 C3 C4 C5 120.000
C3 C4 C10 120.000 C3 C9 C16 118.922
C3 C9 C17 118.922 C4 C3 C9 120.000
C4 C5 C6 120.000 C4 C5 C11 120.000
C4 C10 C18 118.922 C4 C10 C19 118.922
C5 C4 C10 120.000 C5 C6 C12 120.000
C5 C11 C20 118.922 C5 C11 C21 118.922
C6 C1 C7 120.000 C6 C5 C11 120.000
C6 C12 C22 118.922 C6 C12 C23 118.922
C7 C13 C14 121.078 C7 C24 C23 121.078
C8 C14 C13 121.078 C8 C15 C16 121.078
C9 C16 C15 121.078 C9 C17 C18 121.078
C10 C18 C17 121.078 C10 C19 C20 121.078
C11 C20 C19 121.078 C11 C21 C22 121.078
C12 C22 C21 121.078 C12 C23 C24 121.078
C13 C7 C24 122.156 C14 C8 C15 122.156
C16 C9 C17 122.156 C18 C10 C19 122.156
C20 C11 C21 122.156 C22 C12 C23 122.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C13 H25 118.735 C7 C24 H36 118.735
C8 C14 H26 118.735 C8 C15 H27 118.735
C9 C16 H28 118.735 C9 C17 H29 118.735
C10 C18 H30 118.735 C10 C19 H31 118.735
C11 C20 H32 118.735 C11 C21 H33 118.735
C12 C22 H34 118.735 C12 C23 H35 118.735
C13 C14 H26 120.187 C14 C13 H25 120.187
C15 C16 H28 120.187 C16 C15 H27 120.187
C17 C18 H30 120.187 C18 C17 H29 120.187
C19 C20 H32 120.187 C20 C19 H31 120.187
C21 C22 H34 120.187 C22 C21 H33 120.187
C23 C24 H36 120.187 C24 C23 H35 120.187

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