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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

B1B95/6-31G*


Point group is D6h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4206 0.0000   1.4206 0.0000 0.0000
C2 1.2303 0.7103 0.0000   0.7103 1.2303 0.0000
C3 1.2303 -0.7103 0.0000   -0.7103 1.2303 0.0000
C4 0.0000 -1.4206 0.0000   -1.4206 0.0000 0.0000
C5 -1.2303 -0.7103 0.0000   -0.7103 -1.2303 0.0000
C6 -1.2303 0.7103 0.0000   0.7103 -1.2303 0.0000
C7 0.0000 2.8330 0.0000   2.8330 0.0000 0.0000
C8 2.4535 1.4165 0.0000   1.4165 2.4535 0.0000
C9 2.4535 -1.4165 0.0000   -1.4165 2.4535 0.0000
C10 0.0000 -2.8330 0.0000   -2.8330 0.0000 0.0000
C11 -2.4535 -1.4165 0.0000   -1.4165 -2.4535 0.0000
C12 -2.4535 1.4165 0.0000   1.4165 -2.4535 0.0000
C13 1.2419 3.5168 0.0000   3.5168 1.2419 0.0000
C14 2.4247 2.8340 0.0000   2.8340 2.4247 0.0000
C15 3.6666 0.6829 0.0000   0.6829 3.6666 0.0000
C16 3.6666 -0.6829 0.0000   -0.6829 3.6666 0.0000
C17 2.4247 -2.8340 0.0000   -2.8340 2.4247 0.0000
C18 1.2419 -3.5168 0.0000   -3.5168 1.2419 0.0000
C19 -1.2419 -3.5168 0.0000   -3.5168 -1.2419 0.0000
C20 -2.4247 -2.8340 0.0000   -2.8340 -2.4247 0.0000
C21 -3.6666 -0.6829 0.0000   -0.6829 -3.6666 0.0000
C22 -3.6666 0.6829 0.0000   0.6829 -3.6666 0.0000
C23 -2.4247 2.8340 0.0000   2.8340 -2.4247 0.0000
C24 -1.2419 3.5168 0.0000   3.5168 -1.2419 0.0000
H25 1.2373 4.6021 0.0000   4.6021 1.2373 0.0000
H26 3.3668 3.3726 0.0000   3.3726 3.3668 0.0000
H27 4.6041 1.2295 0.0000   1.2295 4.6041 0.0000
H28 4.6041 -1.2295 0.0000   -1.2295 4.6041 0.0000
H29 3.3668 -3.3726 0.0000   -3.3726 3.3668 0.0000
H30 1.2373 -4.6021 0.0000   -4.6021 1.2373 0.0000
H31 -1.2373 -4.6021 0.0000   -4.6021 -1.2373 0.0000
H32 -3.3668 -3.3726 0.0000   -3.3726 -3.3668 0.0000
H33 -4.6041 -1.2295 0.0000   -1.2295 -4.6041 0.0000
H34 -4.6041 1.2295 0.0000   1.2295 -4.6041 0.0000
H35 -3.3668 3.3726 0.0000   3.3726 -3.3668 0.0000
H36 -1.2373 4.6021 0.0000   4.6021 -1.2373 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 1.4206 2.4605 2.8412 2.4605 1.4206 1.4124 2.4535 3.7508 4.2536 3.7508 2.4535 2.4365 2.8066 3.7401 4.2271 4.8970 5.0912 5.0912 4.8970 4.2271 3.7401 2.8066 2.4365 3.4136 3.8918 4.6081 5.3123 5.8575 6.1484 6.1484 5.8575 5.3123 4.6081 3.8918 3.4136
C2 1.4206 1.4206 2.4605 2.8412 2.4605 2.4535 1.4124 2.4535 3.7508 4.2536 3.7508 2.8066 2.4365 2.4365 2.8066 3.7401 4.2271 4.8970 5.0912 5.0912 4.8970 4.2271 3.7401 3.8918 3.4136 3.4136 3.8918 4.6081 5.3123 5.8575 6.1484 6.1484 5.8575 5.3123 4.6081
C3 2.4605 1.4206 1.4206 2.4605 2.8412 3.7508 2.4535 1.4124 2.4535 3.7508 4.2536 4.2271 3.7401 2.8066 2.4365 2.4365 2.8066 3.7401 4.2271 4.8970 5.0912 5.0912 4.8970 5.3123 4.6081 3.8918 3.4136 3.4136 3.8918 4.6081 5.3123 5.8575 6.1484 6.1484 5.8575
C4 2.8412 2.4605 1.4206 1.4206 2.4605 4.2536 3.7508 2.4535 1.4124 2.4535 3.7508 5.0912 4.8970 4.2271 3.7401 2.8066 2.4365 2.4365 2.8066 3.7401 4.2271 4.8970 5.0912 6.1484 5.8575 5.3123 4.6081 3.8918 3.4136 3.4136 3.8918 4.6081 5.3123 5.8575 6.1484
C5 2.4605 2.8412 2.4605 1.4206 1.4206 3.7508 4.2536 3.7508 2.4535 1.4124 2.4535 4.8970 5.0912 5.0912 4.8970 4.2271 3.7401 2.8066 2.4365 2.4365 2.8066 3.7401 4.2271 5.8575 6.1484 6.1484 5.8575 5.3123 4.6081 3.8918 3.4136 3.4136 3.8918 4.6081 5.3123
C6 1.4206 2.4605 2.8412 2.4605 1.4206 2.4535 3.7508 4.2536 3.7508 2.4535 1.4124 3.7401 4.2271 4.8970 5.0912 5.0912 4.8970 4.2271 3.7401 2.8066 2.4365 2.4365 2.8066 4.6081 5.3123 5.8575 6.1484 6.1484 5.8575 5.3123 4.6081 3.8918 3.4136 3.4136 3.8918
C7 1.4124 2.4535 3.7508 4.2536 3.7508 2.4535 2.8330 4.9069 5.6660 4.9069 2.8330 1.4178 2.4247 4.2506 5.0799 6.1639 6.4702 6.4702 6.1639 5.0799 4.2506 2.4247 1.4178 2.1588 3.4098 4.8754 6.1402 7.0601 7.5373 7.5373 7.0601 6.1402 4.8754 3.4098 2.1588
C8 2.4535 1.4124 2.4535 3.7508 4.2536 3.7508 2.8330 2.8330 4.9069 5.6660 4.9069 2.4247 1.4178 1.4178 2.4247 4.2506 5.0799 6.1639 6.4702 6.4702 6.1639 5.0799 4.2506 3.4098 2.1588 2.1588 3.4098 4.8754 6.1402 7.0601 7.5373 7.5373 7.0601 6.1402 4.8754
C9 3.7508 2.4535 1.4124 2.4535 3.7508 4.2536 4.9069 2.8330 2.8330 4.9069 5.6660 5.0799 4.2506 2.4247 1.4178 1.4178 2.4247 4.2506 5.0799 6.1639 6.4702 6.4702 6.1639 6.1402 4.8754 3.4098 2.1588 2.1588 3.4098 4.8754 6.1402 7.0601 7.5373 7.5373 7.0601
C10 4.2536 3.7508 2.4535 1.4124 2.4535 3.7508 5.6660 4.9069 2.8330 2.8330 4.9069 6.4702 6.1639 5.0799 4.2506 2.4247 1.4178 1.4178 2.4247 4.2506 5.0799 6.1639 6.4702 7.5373 7.0601 6.1402 4.8754 3.4098 2.1588 2.1588 3.4098 4.8754 6.1402 7.0601 7.5373
C11 3.7508 4.2536 3.7508 2.4535 1.4124 2.4535 4.9069 5.6660 4.9069 2.8330 2.8330 6.1639 6.4702 6.4702 6.1639 5.0799 4.2506 2.4247 1.4178 1.4178 2.4247 4.2506 5.0799 7.0601 7.5373 7.5373 7.0601 6.1402 4.8754 3.4098 2.1588 2.1588 3.4098 4.8754 6.1402
C12 2.4535 3.7508 4.2536 3.7508 2.4535 1.4124 2.8330 4.9069 5.6660 4.9069 2.8330 4.2506 5.0799 6.1639 6.4702 6.4702 6.1639 5.0799 4.2506 2.4247 1.4178 1.4178 2.4247 4.8754 6.1402 7.0601 7.5373 7.5373 7.0601 6.1402 4.8754 3.4098 2.1588 2.1588 3.4098
C13 2.4365 2.8066 4.2271 5.0912 4.8970 3.7401 1.4178 2.4247 5.0799 6.4702 6.1639 4.2506 1.3657 3.7297 4.8494 6.4600 7.0337 7.4594 7.3333 6.4600 5.6680 3.7297 2.4839 1.0852 2.1298 4.0665 5.8165 7.2097 8.1189 8.4890 8.2888 7.5302 6.2776 4.6110 2.7064
C14 2.8066 2.4365 3.7401 4.8970 5.0912 4.2271 2.4247 1.4178 4.2506 6.1639 6.4702 5.0799 1.3657 2.4839 3.7297 5.6680 6.4600 7.3333 7.4594 7.0337 6.4600 4.8494 3.7297 2.1298 1.0852 2.7064 4.6110 6.2776 7.5302 8.2888 8.4890 8.1189 7.2097 5.8165 4.0665
C15 3.7401 2.4365 2.8066 4.2271 5.0912 4.8970 4.2506 1.4178 2.4247 5.0799 6.4702 6.1639 3.7297 2.4839 1.3657 3.7297 4.8494 6.4600 7.0337 7.4594 7.3333 6.4600 5.6680 4.6110 2.7064 1.0852 2.1298 4.0665 5.8165 7.2097 8.1189 8.4890 8.2888 7.5302 6.2776
C16 4.2271 2.8066 2.4365 3.7401 4.8970 5.0912 5.0799 2.4247 1.4178 4.2506 6.1639 6.4702 4.8494 3.7297 1.3657 2.4839 3.7297 5.6680 6.4600 7.3333 7.4594 7.0337 6.4600 5.8165 4.0665 2.1298 1.0852 2.7064 4.6110 6.2776 7.5302 8.2888 8.4890 8.1189 7.2097
C17 4.8970 3.7401 2.4365 2.8066 4.2271 5.0912 6.1639 4.2506 1.4178 2.4247 5.0799 6.4702 6.4600 5.6680 3.7297 2.4839 1.3657 3.7297 4.8494 6.4600 7.0337 7.4594 7.3333 7.5302 6.2776 4.6110 2.7064 1.0852 2.1298 4.0665 5.8165 7.2097 8.1189 8.4890 8.2888
C18 5.0912 4.2271 2.8066 2.4365 3.7401 4.8970 6.4702 5.0799 2.4247 1.4178 4.2506 6.1639 7.0337 6.4600 4.8494 3.7297 1.3657 2.4839 3.7297 5.6680 6.4600 7.3333 7.4594 8.1189 7.2097 5.8165 4.0665 2.1298 1.0852 2.7064 4.6110 6.2776 7.5302 8.2888 8.4890
C19 5.0912 4.8970 3.7401 2.4365 2.8066 4.2271 6.4702 6.1639 4.2506 1.4178 2.4247 5.0799 7.4594 7.3333 6.4600 5.6680 3.7297 2.4839 1.3657 3.7297 4.8494 6.4600 7.0337 8.4890 8.2888 7.5302 6.2776 4.6110 2.7064 1.0852 2.1298 4.0665 5.8165 7.2097 8.1189
C20 4.8970 5.0912 4.2271 2.8066 2.4365 3.7401 6.1639 6.4702 5.0799 2.4247 1.4178 4.2506 7.3333 7.4594 7.0337 6.4600 4.8494 3.7297 1.3657 2.4839 3.7297 5.6680 6.4600 8.2888 8.4890 8.1189 7.2097 5.8165 4.0665 2.1298 1.0852 2.7064 4.6110 6.2776 7.5302
C21 4.2271 5.0912 4.8970 3.7401 2.4365 2.8066 5.0799 6.4702 6.1639 4.2506 1.4178 2.4247 6.4600 7.0337 7.4594 7.3333 6.4600 5.6680 3.7297 2.4839 1.3657 3.7297 4.8494 7.2097 8.1189 8.4890 8.2888 7.5302 6.2776 4.6110 2.7064 1.0852 2.1298 4.0665 5.8165
C22 3.7401 4.8970 5.0912 4.2271 2.8066 2.4365 4.2506 6.1639 6.4702 5.0799 2.4247 1.4178 5.6680 6.4600 7.3333 7.4594 7.0337 6.4600 4.8494 3.7297 1.3657 2.4839 3.7297 6.2776 7.5302 8.2888 8.4890 8.1189 7.2097 5.8165 4.0665 2.1298 1.0852 2.7064 4.6110
C23 2.8066 4.2271 5.0912 4.8970 3.7401 2.4365 2.4247 5.0799 6.4702 6.1639 4.2506 1.4178 3.7297 4.8494 6.4600 7.0337 7.4594 7.3333 6.4600 5.6680 3.7297 2.4839 1.3657 4.0665 5.8165 7.2097 8.1189 8.4890 8.2888 7.5302 6.2776 4.6110 2.7064 1.0852 2.1298
C24 2.4365 3.7401 4.8970 5.0912 4.2271 2.8066 1.4178 4.2506 6.1639 6.4702 5.0799 2.4247 2.4839 3.7297 5.6680 6.4600 7.3333 7.4594 7.0337 6.4600 4.8494 3.7297 1.3657 2.7064 4.6110 6.2776 7.5302 8.2888 8.4890 8.1189 7.2097 5.8165 4.0665 2.1298 1.0852
H25 3.4136 3.8918 5.3123 6.1484 5.8575 4.6081 2.1588 3.4098 6.1402 7.5373 7.0601 4.8754 1.0852 2.1298 4.6110 5.8165 7.5302 8.1189 8.4890 8.2888 7.2097 6.2776 4.0665 2.7064 2.4590 4.7655 6.7337 8.2541 9.2041 9.5310 9.2083 8.2541 6.7451 4.7655 2.4746
H26 3.8918 3.4136 4.6081 5.8575 6.1484 5.3123 3.4098 2.1588 4.8754 7.0601 7.5373 6.1402 2.1298 1.0852 2.7064 4.0665 6.2776 7.2097 8.2888 8.4890 8.1189 7.5302 5.8165 4.6110 2.4590 2.4746 4.7655 6.7451 8.2541 9.2083 9.5310 9.2041 8.2541 6.7337 4.7655
H27 4.6081 3.4136 3.8918 5.3123 6.1484 5.8575 4.8754 2.1588 3.4098 6.1402 7.5373 7.0601 4.0665 2.7064 1.0852 2.1298 4.6110 5.8165 7.5302 8.1189 8.4890 8.2888 7.2097 6.2776 4.7655 2.4746 2.4590 4.7655 6.7337 8.2541 9.2041 9.5310 9.2083 8.2541 6.7451
H28 5.3123 3.8918 3.4136 4.6081 5.8575 6.1484 6.1402 3.4098 2.1588 4.8754 7.0601 7.5373 5.8165 4.6110 2.1298 1.0852 2.7064 4.0665 6.2776 7.2097 8.2888 8.4890 8.1189 7.5302 6.7337 4.7655 2.4590 2.4746 4.7655 6.7451 8.2541 9.2083 9.5310 9.2041 8.2541
H29 5.8575 4.6081 3.4136 3.8918 5.3123 6.1484 7.0601 4.8754 2.1588 3.4098 6.1402 7.5373 7.2097 6.2776 4.0665 2.7064 1.0852 2.1298 4.6110 5.8165 7.5302 8.1189 8.4890 8.2888 8.2541 6.7451 4.7655 2.4746 2.4590 4.7655 6.7337 8.2541 9.2041 9.5310 9.2083
H30 6.1484 5.3123 3.8918 3.4136 4.6081 5.8575 7.5373 6.1402 3.4098 2.1588 4.8754 7.0601 8.1189 7.5302 5.8165 4.6110 2.1298 1.0852 2.7064 4.0665 6.2776 7.2097 8.2888 8.4890 9.2041 8.2541 6.7337 4.7655 2.4590 2.4746 4.7655 6.7451 8.2541 9.2083 9.5310
H31 6.1484 5.8575 4.6081 3.4136 3.8918 5.3123 7.5373 7.0601 4.8754 2.1588 3.4098 6.1402 8.4890 8.2888 7.2097 6.2776 4.0665 2.7064 1.0852 2.1298 4.6110 5.8165 7.5302 8.1189 9.5310 9.2083 8.2541 6.7451 4.7655 2.4746 2.4590 4.7655 6.7337 8.2541 9.2041
H32 5.8575 6.1484 5.3123 3.8918 3.4136 4.6081 7.0601 7.5373 6.1402 3.4098 2.1588 4.8754 8.2888 8.4890 8.1189 7.5302 5.8165 4.6110 2.1298 1.0852 2.7064 4.0665 6.2776 7.2097 9.2083 9.5310 9.2041 8.2541 6.7337 4.7655 2.4590 2.4746 4.7655 6.7451 8.2541
H33 5.3123 6.1484 5.8575 4.6081 3.4136 3.8918 6.1402 7.5373 7.0601 4.8754 2.1588 3.4098 7.5302 8.1189 8.4890 8.2888 7.2097 6.2776 4.0665 2.7064 1.0852 2.1298 4.6110 5.8165 8.2541 9.2041 9.5310 9.2083 8.2541 6.7451 4.7655 2.4746 2.4590 4.7655 6.7337
H34 4.6081 5.8575 6.1484 5.3123 3.8918 3.4136 4.8754 7.0601 7.5373 6.1402 3.4098 2.1588 6.2776 7.2097 8.2888 8.4890 8.1189 7.5302 5.8165 4.6110 2.1298 1.0852 2.7064 4.0665 6.7451 8.2541 9.2083 9.5310 9.2041 8.2541 6.7337 4.7655 2.4590 2.4746 4.7655
H35 3.8918 5.3123 6.1484 5.8575 4.6081 3.4136 3.4098 6.1402 7.5373 7.0601 4.8754 2.1588 4.6110 5.8165 7.5302 8.1189 8.4890 8.2888 7.2097 6.2776 4.0665 2.7064 1.0852 2.1298 4.7655 6.7337 8.2541 9.2041 9.5310 9.2083 8.2541 6.7451 4.7655 2.4746 2.4590
H36 3.4136 4.6081 5.8575 6.1484 5.3123 3.8918 2.1588 4.8754 7.0601 7.5373 6.1402 3.4098 2.7064 4.0665 6.2776 7.2097 8.2888 8.4890 8.1189 7.5302 5.8165 4.6110 2.1298 1.0852 2.4746 4.7655 6.7451 8.2541 9.2083 9.5310 9.2041 8.2541 6.7337 4.7655 2.4590
Maximum atom distance is 9.5310Å 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 118.838 C1 C7 C24 118.838
C2 C1 C6 120.000 C2 C1 C7 120.000
C2 C3 C4 120.000 C2 C3 C9 120.000
C2 C8 C14 118.838 C2 C8 C15 118.838
C3 C2 C8 120.000 C3 C4 C5 120.000
C3 C4 C10 120.000 C3 C9 C16 118.838
C3 C9 C17 118.838 C4 C3 C9 120.000
C4 C5 C6 120.000 C4 C5 C11 120.000
C4 C10 C18 118.838 C4 C10 C19 118.838
C5 C4 C10 120.000 C5 C6 C12 120.000
C5 C11 C20 118.838 C5 C11 C21 118.838
C6 C1 C7 120.000 C6 C5 C11 120.000
C6 C12 C22 118.838 C6 C12 C23 118.838
C7 C13 C14 121.162 C7 C24 C23 121.162
C8 C14 C13 121.162 C8 C15 C16 121.162
C9 C16 C15 121.162 C9 C17 C18 121.162
C10 C18 C17 121.162 C10 C19 C20 121.162
C11 C20 C19 121.162 C11 C21 C22 121.162
C12 C22 C21 121.162 C12 C23 C24 121.162
C13 C7 C24 122.324 C14 C8 C15 122.324
C16 C9 C17 122.324 C18 C10 C19 122.324
C20 C11 C21 122.324 C22 C12 C23 122.324
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C13 H25 118.593 C7 C24 H36 118.593
C8 C14 H26 118.593 C8 C15 H27 118.593
C9 C16 H28 118.593 C9 C17 H29 118.593
C10 C18 H30 118.593 C10 C19 H31 118.593
C11 C20 H32 118.593 C11 C21 H33 118.593
C12 C22 H34 118.593 C12 C23 H35 118.593
C13 C14 H26 120.245 C14 C13 H25 120.245
C15 C16 H28 120.245 C16 C15 H27 120.245
C17 C18 H30 120.245 C18 C17 H29 120.245
C19 C20 H32 120.245 C20 C19 H31 120.245
C21 C22 H34 120.245 C22 C21 H33 120.245
C23 C24 H36 120.245 C24 C23 H35 120.245

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