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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

B3LYP/LANL2DZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7173   0.7173 0.0000 0.0000
C2 0.0000 0.0000 -0.7173   -0.7173 0.0000 0.0000
C3 0.0000 1.2427 1.4373   1.4373 1.2427 0.0000
C4 0.0000 -1.2427 1.4373   1.4373 -1.2427 0.0000
C5 0.0000 -1.2427 -1.4373   -1.4373 -1.2427 0.0000
C6 0.0000 1.2427 -1.4373   -1.4373 1.2427 0.0000
C7 0.0000 1.2206 2.8516   2.8516 1.2206 0.0000
C8 0.0000 -1.2206 2.8516   2.8516 -1.2206 0.0000
C9 0.0000 -1.2206 -2.8516   -2.8516 -1.2206 0.0000
C10 0.0000 1.2206 -2.8516   -2.8516 1.2206 0.0000
C11 0.0000 2.4801 0.6869   0.6869 2.4801 0.0000
C12 0.0000 -2.4801 0.6869   0.6869 -2.4801 0.0000
C13 0.0000 -2.4801 -0.6869   -0.6869 -2.4801 0.0000
C14 0.0000 2.4801 -0.6869   -0.6869 2.4801 0.0000
C15 0.0000 0.0000 3.5487   3.5487 0.0000 0.0000
C16 0.0000 0.0000 -3.5487   -3.5487 0.0000 0.0000
H17 0.0000 3.4179 1.2386   1.2386 3.4179 0.0000
H18 0.0000 -3.4179 1.2386   1.2386 -3.4179 0.0000
H19 0.0000 -3.4179 -1.2386   -1.2386 -3.4179 0.0000
H20 0.0000 3.4179 -1.2386   -1.2386 3.4179 0.0000
H21 0.0000 2.1606 3.3993   3.3993 2.1606 0.0000
H22 0.0000 -2.1606 3.3993   3.3993 -2.1606 0.0000
H23 0.0000 -2.1606 -3.3993   -3.3993 -2.1606 0.0000
H24 0.0000 2.1606 -3.3993   -3.3993 2.1606 0.0000
H25 0.0000 0.0000 4.6359   4.6359 0.0000 0.0000
H26 0.0000 0.0000 -4.6359   -4.6359 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 1.4345 1.4362 1.4362 2.4872 2.4872 2.4587 2.4587 3.7718 3.7718 2.4803 2.4803 2.8500 2.8500 2.8315 4.2660 3.4575 3.4575 3.9380 3.9380 3.4441 3.4441 4.6491 4.6491 3.9187 5.3532
C2 1.4345 2.4872 2.4872 1.4362 1.4362 3.7718 3.7718 2.4587 2.4587 2.8500 2.8500 2.4803 2.4803 4.2660 2.8315 3.9380 3.9380 3.4575 3.4575 4.6491 4.6491 3.4441 3.4441 5.3532 3.9187
C3 1.4362 2.4872 2.4853 3.8000 2.8746 1.4145 2.8404 4.9460 4.2890 1.4472 3.7977 4.2862 2.4583 2.4499 5.1385 2.1843 4.6648 5.3741 3.4485 2.1661 3.9283 5.9140 4.9229 3.4315 6.1991
C4 1.4362 2.4872 2.4853 2.8746 3.8000 2.8404 1.4145 4.2890 4.9460 3.7977 1.4472 2.4583 4.2862 2.4499 5.1385 4.6648 2.1843 3.4485 5.3741 3.9283 2.1661 4.9229 5.9140 3.4315 6.1991
C5 2.4872 1.4362 3.8000 2.8746 2.4853 4.9460 4.2890 1.4145 2.8404 4.2862 2.4583 1.4472 3.7977 5.1385 2.4499 5.3741 3.4485 2.1843 4.6648 5.9140 4.9229 2.1661 3.9283 6.1991 3.4315
C6 2.4872 1.4362 2.8746 3.8000 2.4853 4.2890 4.9460 2.8404 1.4145 2.4583 4.2862 3.7977 1.4472 5.1385 2.4499 3.4485 5.3741 4.6648 2.1843 4.9229 5.9140 3.9283 2.1661 6.1991 3.4315
C7 2.4587 3.7718 1.4145 2.8404 4.9460 4.2890 2.4412 6.2038 5.7033 2.5045 4.2874 5.1202 3.7560 1.4056 6.5157 2.7258 4.9110 6.1843 4.6430 1.0879 3.4253 7.1068 6.3212 2.1619 7.5864
C8 2.4587 3.7718 2.8404 1.4145 4.2890 4.9460 2.4412 5.7033 6.2038 4.2874 2.5045 3.7560 5.1202 1.4056 6.5157 4.9110 2.7258 4.6430 6.1843 3.4253 1.0879 6.3212 7.1068 2.1619 7.5864
C9 3.7718 2.4587 4.9460 4.2890 1.4145 2.8404 6.2038 5.7033 2.4412 5.1202 3.7560 2.5045 4.2874 6.5157 1.4056 6.1843 4.6430 2.7258 4.9110 7.1068 6.3212 1.0879 3.4253 7.5864 2.1619
C10 3.7718 2.4587 4.2890 4.9460 2.8404 1.4145 5.7033 6.2038 2.4412 3.7560 5.1202 4.2874 2.5045 6.5157 1.4056 4.6430 6.1843 4.9110 2.7258 6.3212 7.1068 3.4253 1.0879 7.5864 2.1619
C11 2.4803 2.8500 1.4472 3.7977 4.2862 2.4583 2.5045 4.2874 5.1202 3.7560 4.9603 5.1470 1.3737 3.7870 4.9083 1.0881 5.9238 6.2044 2.1417 2.7312 5.3753 6.1833 4.0986 4.6633 5.8722
C12 2.4803 2.8500 3.7977 1.4472 2.4583 4.2862 4.2874 2.5045 3.7560 5.1202 4.9603 1.3737 5.1470 3.7870 4.9083 5.9238 1.0881 2.1417 6.2044 5.3753 2.7312 4.0986 6.1833 4.6633 5.8722
C13 2.8500 2.4803 4.2862 2.4583 1.4472 3.7977 5.1202 3.7560 2.5045 4.2874 5.1470 1.3737 4.9603 4.9083 3.7870 6.2044 2.1417 1.0881 5.9238 6.1833 4.0986 2.7312 5.3753 5.8722 4.6633
C14 2.8500 2.4803 2.4583 4.2862 3.7977 1.4472 3.7560 5.1202 4.2874 2.5045 1.3737 5.1470 4.9603 4.9083 3.7870 2.1417 6.2044 5.9238 1.0881 4.0986 6.1833 5.3753 2.7312 5.8722 4.6633
C15 2.8315 4.2660 2.4499 2.4499 5.1385 5.1385 1.4056 1.4056 6.5157 6.5157 3.7870 3.7870 4.9083 4.9083 7.0974 4.1254 4.1254 5.8822 5.8822 2.1657 2.1657 7.2762 7.2762 1.0872 8.1846
C16 4.2660 2.8315 5.1385 5.1385 2.4499 2.4499 6.5157 6.5157 1.4056 1.4056 4.9083 4.9083 3.7870 3.7870 7.0974 5.8822 5.8822 4.1254 4.1254 7.2762 7.2762 2.1657 2.1657 8.1846 1.0872
H17 3.4575 3.9380 2.1843 4.6648 5.3741 3.4485 2.7258 4.9110 6.1843 4.6430 1.0881 5.9238 6.2044 2.1417 4.1254 5.8822 6.8359 7.2708 2.4771 2.4999 5.9824 7.2546 4.8053 4.8192 6.7965
H18 3.4575 3.9380 4.6648 2.1843 3.4485 5.3741 4.9110 2.7258 4.6430 6.1843 5.9238 1.0881 2.1417 6.2044 4.1254 5.8822 6.8359 2.4771 7.2708 5.9824 2.4999 4.8053 7.2546 4.8192 6.7965
H19 3.9380 3.4575 5.3741 3.4485 2.1843 4.6648 6.1843 4.6430 2.7258 4.9110 6.2044 2.1417 1.0881 5.9238 5.8822 4.1254 7.2708 2.4771 6.8359 7.2546 4.8053 2.4999 5.9824 6.7965 4.8192
H20 3.9380 3.4575 3.4485 5.3741 4.6648 2.1843 4.6430 6.1843 4.9110 2.7258 2.1417 6.2044 5.9238 1.0881 5.8822 4.1254 2.4771 7.2708 6.8359 4.8053 7.2546 5.9824 2.4999 6.7965 4.8192
H21 3.4441 4.6491 2.1661 3.9283 5.9140 4.9229 1.0879 3.4253 7.1068 6.3212 2.7312 5.3753 6.1833 4.0986 2.1657 7.2762 2.4999 5.9824 7.2546 4.8053 4.3212 8.0557 6.7986 2.4895 8.3207
H22 3.4441 4.6491 3.9283 2.1661 4.9229 5.9140 3.4253 1.0879 6.3212 7.1068 5.3753 2.7312 4.0986 6.1833 2.1657 7.2762 5.9824 2.4999 4.8053 7.2546 4.3212 6.7986 8.0557 2.4895 8.3207
H23 4.6491 3.4441 5.9140 4.9229 2.1661 3.9283 7.1068 6.3212 1.0879 3.4253 6.1833 4.0986 2.7312 5.3753 7.2762 2.1657 7.2546 4.8053 2.4999 5.9824 8.0557 6.7986 4.3212 8.3207 2.4895
H24 4.6491 3.4441 4.9229 5.9140 3.9283 2.1661 6.3212 7.1068 3.4253 1.0879 4.0986 6.1833 5.3753 2.7312 7.2762 2.1657 4.8053 7.2546 5.9824 2.4999 6.7986 8.0557 4.3212 8.3207 2.4895
H25 3.9187 5.3532 3.4315 3.4315 6.1991 6.1991 2.1619 2.1619 7.5864 7.5864 4.6633 4.6633 5.8722 5.8722 1.0872 8.1846 4.8192 4.8192 6.7965 6.7965 2.4895 2.4895 8.3207 8.3207 9.2719
H26 5.3532 3.9187 6.1991 6.1991 3.4315 3.4315 7.5864 7.5864 2.1619 2.1619 5.8722 5.8722 4.6633 4.6633 8.1846 1.0872 6.7965 6.7965 4.8192 4.8192 8.3207 8.3207 2.4895 2.4895 9.2719
Maximum atom distance is 9.2719Å 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 120.090 C1 C2 C6 120.090
C1 C3 C7 119.196 C1 C3 C11 118.676
C1 C4 C8 119.196 C1 C4 C12 118.676
C2 C1 C3 120.090 C2 C1 C4 120.090
C2 C5 C9 119.196 C2 C5 C13 118.676
C2 C6 C10 119.196 C2 C6 C14 118.676
C3 C1 C4 119.821 C3 C7 C15 120.624
C3 C11 C14 121.234 C4 C8 C15 120.624
C4 C12 C13 121.234 C5 C2 C6 119.821
C5 C9 C16 120.624 C5 C13 C12 121.234
C6 C10 C16 120.624 C6 C14 C11 121.234
C7 C3 C11 122.127 C7 C15 C8 120.539
C8 C4 C12 122.127 C9 C5 C13 122.127
C9 C16 C10 120.539 C10 C6 C14 122.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 H21 119.334 C3 C11 H17 118.298
C4 C8 H22 119.334 C4 C12 H18 118.298
C5 C9 H23 119.334 C5 C13 H19 118.298
C6 C10 H24 119.334 C6 C14 H20 118.298
C7 C15 H25 119.731 C8 C15 H25 119.731
C9 C16 H26 119.731 C10 C16 H26 119.731
C11 C14 H20 120.468 C12 C13 H19 120.468
C13 C12 H18 120.468 C14 C11 H17 120.468
C15 C7 H21 120.042 C15 C8 H22 120.042
C16 C9 H23 120.042 C16 C10 H24 120.042

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