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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

B2PLYP/6-31G*


Point group is D6h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4266 0.0000   1.4266 0.0000 0.0000
C2 1.2354 0.7133 0.0000   0.7133 1.2354 0.0000
C3 1.2354 -0.7133 0.0000   -0.7133 1.2354 0.0000
C4 0.0000 -1.4266 0.0000   -1.4266 0.0000 0.0000
C5 -1.2354 -0.7133 0.0000   -0.7133 -1.2354 0.0000
C6 -1.2354 0.7133 0.0000   0.7133 -1.2354 0.0000
C7 0.0000 2.8473 0.0000   2.8473 0.0000 0.0000
C8 2.4659 1.4237 0.0000   1.4237 2.4659 0.0000
C9 2.4659 -1.4237 0.0000   -1.4237 2.4659 0.0000
C10 0.0000 -2.8473 0.0000   -2.8473 0.0000 0.0000
C11 -2.4659 -1.4237 0.0000   -1.4237 -2.4659 0.0000
C12 -2.4659 1.4237 0.0000   1.4237 -2.4659 0.0000
C13 1.2471 3.5331 0.0000   3.5331 1.2471 0.0000
C14 2.4362 2.8465 0.0000   2.8465 2.4362 0.0000
C15 3.6833 0.6866 0.0000   0.6866 3.6833 0.0000
C16 3.6833 -0.6866 0.0000   -0.6866 3.6833 0.0000
C17 2.4362 -2.8465 0.0000   -2.8465 2.4362 0.0000
C18 1.2471 -3.5331 0.0000   -3.5331 1.2471 0.0000
C19 -1.2471 -3.5331 0.0000   -3.5331 -1.2471 0.0000
C20 -2.4362 -2.8465 0.0000   -2.8465 -2.4362 0.0000
C21 -3.6833 -0.6866 0.0000   -0.6866 -3.6833 0.0000
C22 -3.6833 0.6866 0.0000   0.6866 -3.6833 0.0000
C23 -2.4362 2.8465 0.0000   2.8465 -2.4362 0.0000
C24 -1.2471 3.5331 0.0000   3.5331 -1.2471 0.0000
H25 1.2445 4.6198 0.0000   4.6198 1.2445 0.0000
H26 3.3786 3.3877 0.0000   3.3877 3.3786 0.0000
H27 4.6231 1.2321 0.0000   1.2321 4.6231 0.0000
H28 4.6231 -1.2321 0.0000   -1.2321 4.6231 0.0000
H29 3.3786 -3.3877 0.0000   -3.3877 3.3786 0.0000
H30 1.2445 -4.6198 0.0000   -4.6198 1.2445 0.0000
H31 -1.2445 -4.6198 0.0000   -4.6198 -1.2445 0.0000
H32 -3.3786 -3.3877 0.0000   -3.3877 -3.3786 0.0000
H33 -4.6231 -1.2321 0.0000   -1.2321 -4.6231 0.0000
H34 -4.6231 1.2321 0.0000   1.2321 -4.6231 0.0000
H35 -3.3786 3.3877 0.0000   3.3877 -3.3786 0.0000
H36 -1.2445 4.6198 0.0000   4.6198 -1.2445 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 1.4266 2.4709 2.8531 2.4709 1.4266 1.4208 2.4659 3.7688 4.2739 3.7688 2.4659 2.4480 2.8199 3.7569 4.2464 4.9188 5.1140 5.1140 4.9188 4.2464 3.7569 2.8199 2.4480 3.4272 3.9065 4.6272 5.3331 5.8815 6.1731 6.1731 5.8815 5.3331 4.6272 3.9065 3.4272
C2 1.4266 1.4266 2.4709 2.8531 2.4709 2.4659 1.4208 2.4659 3.7688 4.2739 3.7688 2.8199 2.4480 2.4480 2.8199 3.7569 4.2464 4.9188 5.1140 5.1140 4.9188 4.2464 3.7569 3.9065 3.4272 3.4272 3.9065 4.6272 5.3331 5.8815 6.1731 6.1731 5.8815 5.3331 4.6272
C3 2.4709 1.4266 1.4266 2.4709 2.8531 3.7688 2.4659 1.4208 2.4659 3.7688 4.2739 4.2464 3.7569 2.8199 2.4480 2.4480 2.8199 3.7569 4.2464 4.9188 5.1140 5.1140 4.9188 5.3331 4.6272 3.9065 3.4272 3.4272 3.9065 4.6272 5.3331 5.8815 6.1731 6.1731 5.8815
C4 2.8531 2.4709 1.4266 1.4266 2.4709 4.2739 3.7688 2.4659 1.4208 2.4659 3.7688 5.1140 4.9188 4.2464 3.7569 2.8199 2.4480 2.4480 2.8199 3.7569 4.2464 4.9188 5.1140 6.1731 5.8815 5.3331 4.6272 3.9065 3.4272 3.4272 3.9065 4.6272 5.3331 5.8815 6.1731
C5 2.4709 2.8531 2.4709 1.4266 1.4266 3.7688 4.2739 3.7688 2.4659 1.4208 2.4659 4.9188 5.1140 5.1140 4.9188 4.2464 3.7569 2.8199 2.4480 2.4480 2.8199 3.7569 4.2464 5.8815 6.1731 6.1731 5.8815 5.3331 4.6272 3.9065 3.4272 3.4272 3.9065 4.6272 5.3331
C6 1.4266 2.4709 2.8531 2.4709 1.4266 2.4659 3.7688 4.2739 3.7688 2.4659 1.4208 3.7569 4.2464 4.9188 5.1140 5.1140 4.9188 4.2464 3.7569 2.8199 2.4480 2.4480 2.8199 4.6272 5.3331 5.8815 6.1731 6.1731 5.8815 5.3331 4.6272 3.9065 3.4272 3.4272 3.9065
C7 1.4208 2.4659 3.7688 4.2739 3.7688 2.4659 2.8473 4.9317 5.6946 4.9317 2.8473 1.4232 2.4362 4.2703 5.1044 6.1932 6.5012 6.5012 6.1932 5.1044 4.2703 2.4362 1.4232 2.1657 3.4215 4.8971 6.1656 7.0915 7.5701 7.5701 7.0915 6.1656 4.8971 3.4215 2.1657
C8 2.4659 1.4208 2.4659 3.7688 4.2739 3.7688 2.8473 2.8473 4.9317 5.6946 4.9317 2.4362 1.4232 1.4232 2.4362 4.2703 5.1044 6.1932 6.5012 6.5012 6.1932 5.1044 4.2703 3.4215 2.1657 2.1657 3.4215 4.8971 6.1656 7.0915 7.5701 7.5701 7.0915 6.1656 4.8971
C9 3.7688 2.4659 1.4208 2.4659 3.7688 4.2739 4.9317 2.8473 2.8473 4.9317 5.6946 5.1044 4.2703 2.4362 1.4232 1.4232 2.4362 4.2703 5.1044 6.1932 6.5012 6.5012 6.1932 6.1656 4.8971 3.4215 2.1657 2.1657 3.4215 4.8971 6.1656 7.0915 7.5701 7.5701 7.0915
C10 4.2739 3.7688 2.4659 1.4208 2.4659 3.7688 5.6946 4.9317 2.8473 2.8473 4.9317 6.5012 6.1932 5.1044 4.2703 2.4362 1.4232 1.4232 2.4362 4.2703 5.1044 6.1932 6.5012 7.5701 7.0915 6.1656 4.8971 3.4215 2.1657 2.1657 3.4215 4.8971 6.1656 7.0915 7.5701
C11 3.7688 4.2739 3.7688 2.4659 1.4208 2.4659 4.9317 5.6946 4.9317 2.8473 2.8473 6.1932 6.5012 6.5012 6.1932 5.1044 4.2703 2.4362 1.4232 1.4232 2.4362 4.2703 5.1044 7.0915 7.5701 7.5701 7.0915 6.1656 4.8971 3.4215 2.1657 2.1657 3.4215 4.8971 6.1656
C12 2.4659 3.7688 4.2739 3.7688 2.4659 1.4208 2.8473 4.9317 5.6946 4.9317 2.8473 4.2703 5.1044 6.1932 6.5012 6.5012 6.1932 5.1044 4.2703 2.4362 1.4232 1.4232 2.4362 4.8971 6.1656 7.0915 7.5701 7.5701 7.0915 6.1656 4.8971 3.4215 2.1657 2.1657 3.4215
C13 2.4480 2.8199 4.2464 5.1140 4.9188 3.7569 1.4232 2.4362 5.1044 6.5012 6.1932 4.2703 1.3732 3.7467 4.8725 6.4895 7.0662 7.4935 7.3666 6.4895 5.6931 3.7467 2.4941 1.0867 2.1365 4.0856 5.8399 7.2416 8.1529 8.5251 8.3243 7.5608 6.3050 4.6279 2.7182
C14 2.8199 2.4480 3.7569 4.9188 5.1140 4.2464 2.4362 1.4232 4.2703 6.1932 6.5012 5.1044 1.3732 2.4941 3.7467 5.6931 6.4895 7.3666 7.4935 7.0662 6.4895 4.8725 3.7467 2.1365 1.0867 2.7182 4.6279 6.3050 7.5608 8.3243 8.5251 8.1529 7.2416 5.8400 4.0856
C15 3.7569 2.4480 2.8199 4.2464 5.1140 4.9188 4.2703 1.4232 2.4362 5.1044 6.5012 6.1932 3.7467 2.4941 1.3732 3.7467 4.8725 6.4895 7.0662 7.4935 7.3666 6.4895 5.6931 4.6279 2.7182 1.0867 2.1365 4.0856 5.8399 7.2416 8.1529 8.5251 8.3243 7.5608 6.3050
C16 4.2464 2.8199 2.4480 3.7569 4.9188 5.1140 5.1044 2.4362 1.4232 4.2703 6.1932 6.5012 4.8725 3.7467 1.3732 2.4941 3.7467 5.6931 6.4895 7.3666 7.4935 7.0662 6.4895 5.8399 4.0856 2.1365 1.0867 2.7182 4.6279 6.3050 7.5608 8.3243 8.5251 8.1529 7.2416
C17 4.9188 3.7569 2.4480 2.8199 4.2464 5.1140 6.1932 4.2703 1.4232 2.4362 5.1044 6.5012 6.4895 5.6931 3.7467 2.4941 1.3732 3.7467 4.8725 6.4895 7.0662 7.4935 7.3666 7.5608 6.3050 4.6279 2.7182 1.0867 2.1365 4.0856 5.8400 7.2416 8.1529 8.5251 8.3243
C18 5.1140 4.2464 2.8199 2.4480 3.7569 4.9188 6.5012 5.1044 2.4362 1.4232 4.2703 6.1932 7.0662 6.4895 4.8725 3.7467 1.3732 2.4941 3.7467 5.6931 6.4895 7.3666 7.4935 8.1529 7.2416 5.8399 4.0856 2.1365 1.0867 2.7182 4.6279 6.3050 7.5608 8.3243 8.5251
C19 5.1140 4.9188 3.7569 2.4480 2.8199 4.2464 6.5012 6.1932 4.2703 1.4232 2.4362 5.1044 7.4935 7.3666 6.4895 5.6931 3.7467 2.4941 1.3732 3.7467 4.8725 6.4895 7.0662 8.5251 8.3243 7.5608 6.3050 4.6279 2.7182 1.0867 2.1365 4.0856 5.8399 7.2416 8.1529
C20 4.9188 5.1140 4.2464 2.8199 2.4480 3.7569 6.1932 6.5012 5.1044 2.4362 1.4232 4.2703 7.3666 7.4935 7.0662 6.4895 4.8725 3.7467 1.3732 2.4941 3.7467 5.6931 6.4895 8.3243 8.5251 8.1529 7.2416 5.8400 4.0856 2.1365 1.0867 2.7182 4.6279 6.3050 7.5608
C21 4.2464 5.1140 4.9188 3.7569 2.4480 2.8199 5.1044 6.5012 6.1932 4.2703 1.4232 2.4362 6.4895 7.0662 7.4935 7.3666 6.4895 5.6931 3.7467 2.4941 1.3732 3.7467 4.8725 7.2416 8.1529 8.5251 8.3243 7.5608 6.3050 4.6279 2.7182 1.0867 2.1365 4.0856 5.8399
C22 3.7569 4.9188 5.1140 4.2464 2.8199 2.4480 4.2703 6.1932 6.5012 5.1044 2.4362 1.4232 5.6931 6.4895 7.3666 7.4935 7.0662 6.4895 4.8725 3.7467 1.3732 2.4941 3.7467 6.3050 7.5608 8.3243 8.5251 8.1529 7.2416 5.8399 4.0856 2.1365 1.0867 2.7182 4.6279
C23 2.8199 4.2464 5.1140 4.9188 3.7569 2.4480 2.4362 5.1044 6.5012 6.1932 4.2703 1.4232 3.7467 4.8725 6.4895 7.0662 7.4935 7.3666 6.4895 5.6931 3.7467 2.4941 1.3732 4.0856 5.8400 7.2416 8.1529 8.5251 8.3243 7.5608 6.3050 4.6279 2.7182 1.0867 2.1365
C24 2.4480 3.7569 4.9188 5.1140 4.2464 2.8199 1.4232 4.2703 6.1932 6.5012 5.1044 2.4362 2.4941 3.7467 5.6931 6.4895 7.3666 7.4935 7.0662 6.4895 4.8725 3.7467 1.3732 2.7182 4.6279 6.3050 7.5608 8.3243 8.5251 8.1529 7.2416 5.8399 4.0856 2.1365 1.0867
H25 3.4272 3.9065 5.3331 6.1731 5.8815 4.6272 2.1657 3.4215 6.1656 7.5701 7.0915 4.8971 1.0867 2.1365 4.6279 5.8399 7.5608 8.1529 8.5251 8.3243 7.2416 6.3050 4.0856 2.7182 2.4642 4.7845 6.7572 8.2869 9.2396 9.5689 9.2462 8.2869 6.7754 4.7845 2.4890
H26 3.9065 3.4272 4.6272 5.8815 6.1731 5.3331 3.4215 2.1657 4.8971 7.0915 7.5701 6.1656 2.1365 1.0867 2.7182 4.0856 6.3050 7.2416 8.3243 8.5251 8.1529 7.5608 5.8400 4.6279 2.4642 2.4890 4.7845 6.7754 8.2869 9.2462 9.5689 9.2396 8.2869 6.7572 4.7845
H27 4.6272 3.4272 3.9065 5.3331 6.1731 5.8815 4.8971 2.1657 3.4215 6.1656 7.5701 7.0915 4.0856 2.7182 1.0867 2.1365 4.6279 5.8399 7.5608 8.1529 8.5251 8.3243 7.2416 6.3050 4.7845 2.4890 2.4642 4.7845 6.7572 8.2869 9.2396 9.5689 9.2462 8.2869 6.7754
H28 5.3331 3.9065 3.4272 4.6272 5.8815 6.1731 6.1656 3.4215 2.1657 4.8971 7.0915 7.5701 5.8399 4.6279 2.1365 1.0867 2.7182 4.0856 6.3050 7.2416 8.3243 8.5251 8.1529 7.5608 6.7572 4.7845 2.4642 2.4890 4.7845 6.7754 8.2869 9.2462 9.5689 9.2396 8.2869
H29 5.8815 4.6272 3.4272 3.9065 5.3331 6.1731 7.0915 4.8971 2.1657 3.4215 6.1656 7.5701 7.2416 6.3050 4.0856 2.7182 1.0867 2.1365 4.6279 5.8400 7.5608 8.1529 8.5251 8.3243 8.2869 6.7754 4.7845 2.4890 2.4642 4.7845 6.7572 8.2869 9.2396 9.5689 9.2462
H30 6.1731 5.3331 3.9065 3.4272 4.6272 5.8815 7.5701 6.1656 3.4215 2.1657 4.8971 7.0915 8.1529 7.5608 5.8399 4.6279 2.1365 1.0867 2.7182 4.0856 6.3050 7.2416 8.3243 8.5251 9.2396 8.2869 6.7572 4.7845 2.4642 2.4890 4.7845 6.7754 8.2869 9.2462 9.5689
H31 6.1731 5.8815 4.6272 3.4272 3.9065 5.3331 7.5701 7.0915 4.8971 2.1657 3.4215 6.1656 8.5251 8.3243 7.2416 6.3050 4.0856 2.7182 1.0867 2.1365 4.6279 5.8399 7.5608 8.1529 9.5689 9.2462 8.2869 6.7754 4.7845 2.4890 2.4642 4.7845 6.7572 8.2869 9.2396
H32 5.8815 6.1731 5.3331 3.9065 3.4272 4.6272 7.0915 7.5701 6.1656 3.4215 2.1657 4.8971 8.3243 8.5251 8.1529 7.5608 5.8400 4.6279 2.1365 1.0867 2.7182 4.0856 6.3050 7.2416 9.2462 9.5689 9.2396 8.2869 6.7572 4.7845 2.4642 2.4890 4.7845 6.7754 8.2869
H33 5.3331 6.1731 5.8815 4.6272 3.4272 3.9065 6.1656 7.5701 7.0915 4.8971 2.1657 3.4215 7.5608 8.1529 8.5251 8.3243 7.2416 6.3050 4.0856 2.7182 1.0867 2.1365 4.6279 5.8399 8.2869 9.2396 9.5689 9.2462 8.2869 6.7754 4.7845 2.4890 2.4642 4.7845 6.7572
H34 4.6272 5.8815 6.1731 5.3331 3.9065 3.4272 4.8971 7.0915 7.5701 6.1656 3.4215 2.1657 6.3050 7.2416 8.3243 8.5251 8.1529 7.5608 5.8399 4.6279 2.1365 1.0867 2.7182 4.0856 6.7754 8.2869 9.2462 9.5689 9.2396 8.2869 6.7572 4.7845 2.4642 2.4890 4.7845
H35 3.9065 5.3331 6.1731 5.8815 4.6272 3.4272 3.4215 6.1656 7.5701 7.0915 4.8971 2.1657 4.6279 5.8400 7.5608 8.1529 8.5251 8.3243 7.2416 6.3050 4.0856 2.7182 1.0867 2.1365 4.7845 6.7572 8.2869 9.2396 9.5689 9.2462 8.2869 6.7754 4.7845 2.4890 2.4642
H36 3.4272 4.6272 5.8815 6.1731 5.3331 3.9065 2.1657 4.8971 7.0915 7.5701 6.1656 3.4215 2.7182 4.0856 6.3050 7.2416 8.3243 8.5251 8.1529 7.5608 5.8399 4.6279 2.1365 1.0867 2.4890 4.7845 6.7754 8.2869 9.2462 9.5689 9.2396 8.2869 6.7572 4.7845 2.4642
Maximum atom distance is 9.5689Å 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 118.808 C1 C7 C24 118.808
C2 C1 C6 120.000 C2 C1 C7 120.000
C2 C3 C4 120.000 C2 C3 C9 120.000
C2 C8 C14 118.808 C2 C8 C15 118.808
C3 C2 C8 120.000 C3 C4 C5 120.000
C3 C4 C10 120.000 C3 C9 C16 118.808
C3 C9 C17 118.808 C4 C3 C9 120.000
C4 C5 C6 120.000 C4 C5 C11 120.000
C4 C10 C18 118.808 C4 C10 C19 118.808
C5 C4 C10 120.000 C5 C6 C12 120.000
C5 C11 C20 118.808 C5 C11 C21 118.808
C6 C1 C7 120.000 C6 C5 C11 120.000
C6 C12 C22 118.808 C6 C12 C23 118.808
C7 C13 C14 121.192 C7 C24 C23 121.192
C8 C14 C13 121.192 C8 C15 C16 121.192
C9 C16 C15 121.192 C9 C17 C18 121.192
C10 C18 C17 121.192 C10 C19 C20 121.192
C11 C20 C19 121.192 C11 C21 C22 121.192
C12 C22 C21 121.192 C12 C23 C24 121.192
C13 C7 C24 122.384 C14 C8 C15 122.384
C16 C9 C17 122.384 C18 C10 C19 122.384
C20 C11 C21 122.384 C22 C12 C23 122.384
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C13 H25 118.674 C7 C24 H36 118.674
C8 C14 H26 118.674 C8 C15 H27 118.674
C9 C16 H28 118.674 C9 C17 H29 118.674
C10 C18 H30 118.674 C10 C19 H31 118.674
C11 C20 H32 118.674 C11 C21 H33 118.674
C12 C22 H34 118.674 C12 C23 H35 118.674
C13 C14 H26 120.133 C14 C13 H25 120.133
C15 C16 H28 120.133 C16 C15 H27 120.133
C17 C18 H30 120.133 C18 C17 H29 120.133
C19 C20 H32 120.133 C20 C19 H31 120.133
C21 C22 H34 120.133 C22 C21 H33 120.133
C23 C24 H36 120.133 C24 C23 H35 120.133

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