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Geometry for C16H10 (Pyrene) 1Ag D2H

1910171554
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H INChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7154   0.7154 0.0000 0.0000
C2 0.0000 0.0000 -0.7154   -0.7154 0.0000 0.0000
C3 0.0000 1.2436 1.4357   1.4357 1.2436 0.0000
C4 0.0000 -1.2436 1.4357   1.4357 -1.2436 0.0000
C5 0.0000 -1.2436 -1.4357   -1.4357 -1.2436 0.0000
C6 0.0000 1.2436 -1.4357   -1.4357 1.2436 0.0000
C7 0.0000 1.2173 2.8486   2.8486 1.2173 0.0000
C8 0.0000 -1.2173 2.8486   2.8486 -1.2173 0.0000
C9 0.0000 -1.2173 -2.8486   -2.8486 -1.2173 0.0000
C10 0.0000 1.2173 -2.8486   -2.8486 1.2173 0.0000
C11 0.0000 2.4736 0.6868   0.6868 2.4736 0.0000
C12 0.0000 -2.4736 0.6868   0.6868 -2.4736 0.0000
C13 0.0000 -2.4736 -0.6868   -0.6868 -2.4736 0.0000
C14 0.0000 2.4736 -0.6868   -0.6868 2.4736 0.0000
C15 0.0000 0.0000 3.5434   3.5434 0.0000 0.0000
C16 0.0000 0.0000 -3.5434   -3.5434 0.0000 0.0000
H17 0.0000 3.4234 1.2431   1.2431 3.4234 0.0000
H18 0.0000 -3.4234 1.2431   1.2431 -3.4234 0.0000
H19 0.0000 -3.4234 -1.2431   -1.2431 -3.4234 0.0000
H20 0.0000 3.4234 -1.2431   -1.2431 3.4234 0.0000
H21 0.0000 2.1696 3.4002   3.4002 2.1696 0.0000
H22 0.0000 -2.1696 3.4002   3.4002 -2.1696 0.0000
H23 0.0000 -2.1696 -3.4002   -3.4002 -2.1696 0.0000
H24 0.0000 2.1696 -3.4002   -3.4002 2.1696 0.0000
H25 0.0000 0.0000 4.6433   4.6433 0.0000 0.0000
H26 0.0000 0.0000 -4.6433   -4.6433 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26
C1 1.4308 1.4371 1.4371 2.4847 2.4847 2.4561 2.4561 3.7661 3.7661 2.4737 2.4737 2.8434 2.8434 2.8280 4.2588 3.4638 3.4638 3.9440 3.9440 3.4519 3.4519 4.6525 4.6525 3.9279 5.3587
C2 1.4308 2.4847 2.4847 1.4371 1.4371 3.7661 3.7661 2.4561 2.4561 2.8434 2.8434 2.4737 2.4737 4.2588 2.8280 3.9440 3.9440 3.4638 3.4638 4.6525 4.6525 3.4519 3.4519 5.3587 3.9279
C3 1.4371 2.4847 2.4871 3.7988 2.8714 1.4132 2.8376 4.9407 4.2844 1.4400 3.7918 4.2804 2.4531 2.4473 5.1321 2.1883 4.6710 5.3811 3.4536 2.1719 3.9382 5.9191 4.9238 3.4402 6.2049
C4 1.4371 2.4847 2.4871 2.8714 3.7988 2.8376 1.4132 4.2844 4.9407 3.7918 1.4400 2.4531 4.2804 2.4473 5.1321 4.6710 2.1883 3.4536 5.3811 3.9382 2.1719 4.9238 5.9191 3.4402 6.2049
C5 2.4847 1.4371 3.7988 2.8714 2.4871 4.9407 4.2844 1.4132 2.8376 4.2804 2.4531 1.4400 3.7918 5.1321 2.4473 5.3811 3.4536 2.1883 4.6710 5.9191 4.9238 2.1719 3.9382 6.2049 3.4402
C6 2.4847 1.4371 2.8714 3.7988 2.4871 4.2844 4.9407 2.8376 1.4132 2.4531 4.2804 3.7918 1.4400 5.1321 2.4473 3.4536 5.3811 4.6710 2.1883 4.9238 5.9191 3.9382 2.1719 6.2049 3.4402
C7 2.4561 3.7661 1.4132 2.8376 4.9407 4.2844 2.4345 6.1956 5.6972 2.5003 4.2773 5.1109 3.7520 1.4016 6.5069 2.7285 4.9106 6.1869 4.6485 1.1006 3.4315 7.1077 6.3210 2.1686 7.5902
C8 2.4561 3.7661 2.8376 1.4132 4.2844 4.9407 2.4345 5.6972 6.1956 4.2773 2.5003 3.7520 5.1109 1.4016 6.5069 4.9106 2.7285 4.6485 6.1869 3.4315 1.1006 6.3210 7.1077 2.1686 7.5902
C9 3.7661 2.4561 4.9407 4.2844 1.4132 2.8376 6.1956 5.6972 2.4345 5.1109 3.7520 2.5003 4.2773 6.5069 1.4016 6.1869 4.6485 2.7285 4.9106 7.1077 6.3210 1.1006 3.4315 7.5902 2.1686
C10 3.7661 2.4561 4.2844 4.9407 2.8376 1.4132 5.6972 6.1956 2.4345 3.7520 5.1109 4.2773 2.5003 6.5069 1.4016 4.6485 6.1869 4.9106 2.7285 6.3210 7.1077 3.4315 1.1006 7.5902 2.1686
C11 2.4737 2.8434 1.4400 3.7918 4.2804 2.4531 2.5003 4.2773 5.1109 3.7520 4.9471 5.1343 1.3736 3.7787 4.9004 1.1007 5.9232 6.2047 2.1510 2.7304 5.3779 6.1857 4.0983 4.6661 5.8761
C12 2.4737 2.8434 3.7918 1.4400 2.4531 4.2804 4.2773 2.5003 3.7520 5.1109 4.9471 1.3736 5.1343 3.7787 4.9004 5.9232 1.1007 2.1510 6.2047 5.3779 2.7304 4.0983 6.1857 4.6661 5.8761
C13 2.8434 2.4737 4.2804 2.4531 1.4400 3.7918 5.1109 3.7520 2.5003 4.2773 5.1343 1.3736 4.9471 4.9004 3.7787 6.2047 2.1510 1.1007 5.9232 6.1857 4.0983 2.7304 5.3779 5.8761 4.6661
C14 2.8434 2.4737 2.4531 4.2804 3.7918 1.4400 3.7520 5.1109 4.2773 2.5003 1.3736 5.1343 4.9471 4.9004 3.7787 2.1510 6.2047 5.9232 1.1007 4.0983 6.1857 5.3779 2.7304 5.8761 4.6661
C15 2.8280 4.2588 2.4473 2.4473 5.1321 5.1321 1.4016 1.4016 6.5069 6.5069 3.7787 3.7787 4.9004 4.9004 7.0869 4.1245 4.1245 5.8847 5.8847 2.1743 2.1743 7.2747 7.2747 1.0999 8.1867
C16 4.2588 2.8280 5.1321 5.1321 2.4473 2.4473 6.5069 6.5069 1.4016 1.4016 4.9004 4.9004 3.7787 3.7787 7.0869 5.8847 5.8847 4.1245 4.1245 7.2747 7.2747 2.1743 2.1743 8.1867 1.0999
H17 3.4638 3.9440 2.1883 4.6710 5.3811 3.4536 2.7285 4.9106 6.1869 4.6485 1.1007 5.9232 6.2047 2.1510 4.1245 5.8847 6.8468 7.2842 2.4861 2.4951 5.9946 7.2693 4.8096 4.8251 6.8095
H18 3.4638 3.9440 4.6710 2.1883 3.4536 5.3811 4.9106 2.7285 4.6485 6.1869 5.9232 1.1007 2.1510 6.2047 4.1245 5.8847 6.8468 2.4861 7.2842 5.9946 2.4951 4.8096 7.2693 4.8251 6.8095
H19 3.9440 3.4638 5.3811 3.4536 2.1883 4.6710 6.1869 4.6485 2.7285 4.9106 6.2047 2.1510 1.1007 5.9232 5.8847 4.1245 7.2842 2.4861 6.8468 7.2693 4.8096 2.4951 5.9946 6.8095 4.8251
H20 3.9440 3.4638 3.4536 5.3811 4.6710 2.1883 4.6485 6.1869 4.9106 2.7285 2.1510 6.2047 5.9232 1.1007 5.8847 4.1245 2.4861 7.2842 6.8468 4.8096 7.2693 5.9946 2.4951 6.8095 4.8251
H21 3.4519 4.6525 2.1719 3.9382 5.9191 4.9238 1.1006 3.4315 7.1077 6.3210 2.7304 5.3779 6.1857 4.0983 2.1743 7.2747 2.4951 5.9946 7.2693 4.8096 4.3392 8.0669 6.8004 2.5005 8.3310
H22 3.4519 4.6525 3.9382 2.1719 4.9238 5.9191 3.4315 1.1006 6.3210 7.1077 5.3779 2.7304 4.0983 6.1857 2.1743 7.2747 5.9946 2.4951 4.8096 7.2693 4.3392 6.8004 8.0669 2.5005 8.3310
H23 4.6525 3.4519 5.9191 4.9238 2.1719 3.9382 7.1077 6.3210 1.1006 3.4315 6.1857 4.0983 2.7304 5.3779 7.2747 2.1743 7.2693 4.8096 2.4951 5.9946 8.0669 6.8004 4.3392 8.3310 2.5005
H24 4.6525 3.4519 4.9238 5.9191 3.9382 2.1719 6.3210 7.1077 3.4315 1.1006 4.0983 6.1857 5.3779 2.7304 7.2747 2.1743 4.8096 7.2693 5.9946 2.4951 6.8004 8.0669 4.3392 8.3310 2.5005
H25 3.9279 5.3587 3.4402 3.4402 6.2049 6.2049 2.1686 2.1686 7.5902 7.5902 4.6661 4.6661 5.8761 5.8761 1.0999 8.1867 4.8251 4.8251 6.8095 6.8095 2.5005 2.5005 8.3310 8.3310 9.2866
H26 5.3587 3.9279 6.2049 6.2049 3.4402 3.4402 7.5902 7.5902 2.1686 2.1686 5.8761 5.8761 4.6661 4.6661 8.1867 1.0999 6.8095 6.8095 4.8251 4.8251 8.3310 8.3310 2.5005 2.5005 9.2866
Maximum atom distance is 9.2866Å between atoms H25 and H26.
picture of Pyrene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 120.080 C1 C2 C6 120.080
C1 C3 C7 119.014 C1 C3 C11 118.586
C1 C4 C8 119.014 C1 C4 C12 118.586
C2 C1 C3 120.080 C2 C1 C4 120.080
C2 C5 C9 119.014 C2 C5 C13 118.586
C2 C6 C10 119.014 C2 C6 C14 118.586
C3 C1 C4 119.840 C3 C7 C15 120.784
C3 C11 C14 121.334 C4 C8 C15 120.784
C4 C12 C13 121.334 C5 C2 C6 119.840
C5 C9 C16 120.784 C5 C13 C12 121.334
C6 C10 C16 120.784 C6 C14 C11 121.334
C7 C3 C11 122.400 C7 C15 C8 120.565
C8 C4 C12 122.400 C9 C5 C13 122.400
C9 C16 C10 120.565 C10 C6 C14 122.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 H21 119.014 C3 C11 H17 118.311
C4 C8 H22 119.014 C4 C12 H18 118.311
C5 C9 H23 119.014 C5 C13 H19 118.311
C6 C10 H24 119.014 C6 C14 H20 118.311
C7 C15 H25 119.718 C8 C15 H25 119.718
C9 C16 H26 119.718 C10 C16 H26 119.718
C11 C14 H20 120.354 C12 C13 H19 120.354
C13 C12 H18 120.354 C14 C11 H17 120.354
C15 C7 H21 120.202 C15 C8 H22 120.202
C16 C9 H23 120.202 C16 C10 H24 120.202

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