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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

HF/3-21G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7152   0.7152 0.0000 0.0000
C2 0.0000 0.0000 -0.7152   -0.7152 0.0000 0.0000
C3 0.0000 1.2208 1.4209   1.4209 1.2208 0.0000
C4 0.0000 -1.2208 1.4209   1.4209 -1.2208 0.0000
C5 0.0000 -1.2208 -1.4209   -1.4209 -1.2208 0.0000
C6 0.0000 1.2208 -1.4209   -1.4209 1.2208 0.0000
C7 0.0000 1.2004 2.8103   2.8103 1.2004 0.0000
C8 0.0000 -1.2004 2.8103   2.8103 -1.2004 0.0000
C9 0.0000 -1.2004 -2.8103   -2.8103 -1.2004 0.0000
C10 0.0000 1.2004 -2.8103   -2.8103 1.2004 0.0000
C11 0.0000 2.4545 0.6688   0.6688 2.4545 0.0000
C12 0.0000 -2.4545 0.6688   0.6688 -2.4545 0.0000
C13 0.0000 -2.4545 -0.6688   -0.6688 -2.4545 0.0000
C14 0.0000 2.4545 -0.6688   -0.6688 2.4545 0.0000
C15 0.0000 0.0000 3.4956   3.4956 0.0000 0.0000
C16 0.0000 0.0000 -3.4956   -3.4956 0.0000 0.0000
H17 0.0000 3.3772 1.2157   1.2157 3.3772 0.0000
H18 0.0000 -3.3772 1.2157   1.2157 -3.3772 0.0000
H19 0.0000 -3.3772 -1.2157   -1.2157 -3.3772 0.0000
H20 0.0000 3.3772 -1.2157   -1.2157 3.3772 0.0000
H21 0.0000 2.1273 3.3501   3.3501 2.1273 0.0000
H22 0.0000 -2.1273 3.3501   3.3501 -2.1273 0.0000
H23 0.0000 -2.1273 -3.3501   -3.3501 -2.1273 0.0000
H24 0.0000 2.1273 -3.3501   -3.3501 2.1273 0.0000
H25 0.0000 0.0000 4.5673   4.5673 0.0000 0.0000
H26 0.0000 0.0000 -4.5673   -4.5673 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 1.4303 1.4101 1.4101 2.4603 2.4603 2.4147 2.4147 3.7242 3.7242 2.4549 2.4549 2.8178 2.8178 2.7804 4.2107 3.4141 3.4141 3.8903 3.8903 3.3865 3.3865 4.5882 4.5882 3.8522 5.2825
C2 1.4303 2.4603 2.4603 1.4101 1.4101 3.7242 3.7242 2.4147 2.4147 2.8178 2.8178 2.4549 2.4549 4.2107 2.7804 3.8903 3.8903 3.4141 3.4141 4.5882 4.5882 3.3865 3.3865 5.2825 3.8522
C3 1.4101 2.4603 2.4416 3.7466 2.8418 1.3896 2.7915 4.8750 4.2313 1.4448 3.7514 4.2278 2.4267 2.4072 5.0657 2.1662 4.6026 5.3004 3.4062 2.1316 3.8641 5.8285 4.8564 3.3750 6.1114
C4 1.4101 2.4603 2.4416 2.8418 3.7466 2.7915 1.3896 4.2313 4.8750 3.7514 1.4448 2.4267 4.2278 2.4072 5.0657 4.6026 2.1662 3.4062 5.3004 3.8641 2.1316 4.8564 5.8285 3.3750 6.1114
C5 2.4603 1.4101 3.7466 2.8418 2.4416 4.8750 4.2313 1.3896 2.7915 4.2278 2.4267 1.4448 3.7514 5.0657 2.4072 5.3004 3.4062 2.1662 4.6026 5.8285 4.8564 2.1316 3.8641 6.1114 3.3750
C6 2.4603 1.4101 2.8418 3.7466 2.4416 4.2313 4.8750 2.7915 1.3896 2.4267 4.2278 3.7514 1.4448 5.0657 2.4072 3.4062 5.3004 4.6026 2.1662 4.8564 5.8285 3.8641 2.1316 6.1114 3.3750
C7 2.4147 3.7242 1.3896 2.7915 4.8750 4.2313 2.4008 6.1119 5.6206 2.4817 4.2360 5.0460 3.6983 1.3822 6.4191 2.6984 4.8474 6.0962 4.5769 1.0726 3.3711 7.0017 6.2298 2.1279 7.4747
C8 2.4147 3.7242 2.7915 1.3896 4.2313 4.8750 2.4008 5.6206 6.1119 4.2360 2.4817 3.6983 5.0460 1.3822 6.4191 4.8474 2.6984 4.5769 6.0962 3.3711 1.0726 6.2298 7.0017 2.1279 7.4747
C9 3.7242 2.4147 4.8750 4.2313 1.3896 2.7915 6.1119 5.6206 2.4008 5.0460 3.6983 2.4817 4.2360 6.4191 1.3822 6.0962 4.5769 2.6984 4.8474 7.0017 6.2298 1.0726 3.3711 7.4747 2.1279
C10 3.7242 2.4147 4.2313 4.8750 2.7915 1.3896 5.6206 6.1119 2.4008 3.6983 5.0460 4.2360 2.4817 6.4191 1.3822 4.5769 6.0962 4.8474 2.6984 6.2298 7.0017 3.3711 1.0726 7.4747 2.1279
C11 2.4549 2.8178 1.4448 3.7514 4.2278 2.4267 2.4817 4.2360 5.0460 3.6983 4.9089 5.0879 1.3377 3.7436 4.8339 1.0727 5.8573 6.1286 2.0983 2.7012 5.3086 6.0946 4.0322 4.6068 5.7829
C12 2.4549 2.8178 3.7514 1.4448 2.4267 4.2278 4.2360 2.4817 3.6983 5.0460 4.9089 1.3377 5.0879 3.7436 4.8339 5.8573 1.0727 2.0983 6.1286 5.3086 2.7012 4.0322 6.0946 4.6068 5.7829
C13 2.8178 2.4549 4.2278 2.4267 1.4448 3.7514 5.0460 3.6983 2.4817 4.2360 5.0879 1.3377 4.9089 4.8339 3.7436 6.1286 2.0983 1.0727 5.8573 6.0946 4.0322 2.7012 5.3086 5.7829 4.6068
C14 2.8178 2.4549 2.4267 4.2278 3.7514 1.4448 3.6983 5.0460 4.2360 2.4817 1.3377 5.0879 4.9089 4.8339 3.7436 2.0983 6.1286 5.8573 1.0727 4.0322 6.0946 5.3086 2.7012 5.7829 4.6068
C15 2.7804 4.2107 2.4072 2.4072 5.0657 5.0657 1.3822 1.3822 6.4191 6.4191 3.7436 3.7436 4.8339 4.8339 6.9911 4.0747 4.0747 5.7967 5.7967 2.1322 2.1322 7.1686 7.1686 1.0718 8.0629
C16 4.2107 2.7804 5.0657 5.0657 2.4072 2.4072 6.4191 6.4191 1.3822 1.3822 4.8339 4.8339 3.7436 3.7436 6.9911 5.7967 5.7967 4.0747 4.0747 7.1686 7.1686 2.1322 2.1322 8.0629 1.0718
H17 3.4141 3.8903 2.1662 4.6026 5.3004 3.4062 2.6984 4.8474 6.0962 4.5769 1.0727 5.8573 6.1286 2.0983 4.0747 5.7967 6.7545 7.1788 2.4314 2.4735 5.9038 7.1517 4.7338 4.7581 6.6970
H18 3.4141 3.8903 4.6026 2.1662 3.4062 5.3004 4.8474 2.6984 4.5769 6.0962 5.8573 1.0727 2.0983 6.1286 4.0747 5.7967 6.7545 2.4314 7.1788 5.9038 2.4735 4.7338 7.1517 4.7581 6.6970
H19 3.8903 3.4141 5.3004 3.4062 2.1662 4.6026 6.0962 4.5769 2.6984 4.8474 6.1286 2.0983 1.0727 5.8573 5.7967 4.0747 7.1788 2.4314 6.7545 7.1517 4.7338 2.4735 5.9038 6.6970 4.7581
H20 3.8903 3.4141 3.4062 5.3004 4.6026 2.1662 4.5769 6.0962 4.8474 2.6984 2.0983 6.1286 5.8573 1.0727 5.7967 4.0747 2.4314 7.1788 6.7545 4.7338 7.1517 5.9038 2.4735 6.6970 4.7581
H21 3.3865 4.5882 2.1316 3.8641 5.8285 4.8564 1.0726 3.3711 7.0017 6.2298 2.7012 5.3086 6.0946 4.0322 2.1322 7.1686 2.4735 5.9038 7.1517 4.7338 4.2545 7.9369 6.7002 2.4509 8.1983
H22 3.3865 4.5882 3.8641 2.1316 4.8564 5.8285 3.3711 1.0726 6.2298 7.0017 5.3086 2.7012 4.0322 6.0946 2.1322 7.1686 5.9038 2.4735 4.7338 7.1517 4.2545 6.7002 7.9369 2.4509 8.1983
H23 4.5882 3.3865 5.8285 4.8564 2.1316 3.8641 7.0017 6.2298 1.0726 3.3711 6.0946 4.0322 2.7012 5.3086 7.1686 2.1322 7.1517 4.7338 2.4735 5.9038 7.9369 6.7002 4.2545 8.1983 2.4509
H24 4.5882 3.3865 4.8564 5.8285 3.8641 2.1316 6.2298 7.0017 3.3711 1.0726 4.0322 6.0946 5.3086 2.7012 7.1686 2.1322 4.7338 7.1517 5.9038 2.4735 6.7002 7.9369 4.2545 8.1983 2.4509
H25 3.8522 5.2825 3.3750 3.3750 6.1114 6.1114 2.1279 2.1279 7.4747 7.4747 4.6068 4.6068 5.7829 5.7829 1.0718 8.0629 4.7581 4.7581 6.6970 6.6970 2.4509 2.4509 8.1983 8.1983 9.1347
H26 5.2825 3.8522 6.1114 6.1114 3.3750 3.3750 7.4747 7.4747 2.1279 2.1279 5.7829 5.7829 4.6068 4.6068 8.0629 1.0718 6.6970 6.6970 4.7581 4.7581 8.1983 8.1983 2.4509 2.4509 9.1347
Maximum atom distance is 9.1347Å 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 120.031 C1 C2 C6 120.031
C1 C3 C7 119.189 C1 C3 C11 118.601
C1 C4 C8 119.189 C1 C4 C12 118.601
C2 C1 C3 120.031 C2 C1 C4 120.031
C2 C5 C9 119.189 C2 C5 C13 118.601
C2 C6 C10 119.189 C2 C6 C14 118.601
C3 C1 C4 119.937 C3 C7 C15 120.562
C3 C11 C14 121.367 C4 C8 C15 120.562
C4 C12 C13 121.367 C5 C2 C6 119.937
C5 C9 C16 120.562 C5 C13 C12 121.367
C6 C10 C16 120.562 C6 C14 C11 121.367
C7 C3 C11 122.209 C7 C15 C8 120.560
C8 C4 C12 122.209 C9 C5 C13 122.209
C9 C16 C10 120.560 C10 C6 C14 122.209
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 H21 119.374 C3 C11 H17 117.980
C4 C8 H22 119.374 C4 C12 H18 117.980
C5 C9 H23 119.374 C5 C13 H19 117.980
C6 C10 H24 119.374 C6 C14 H20 117.980
C7 C15 H25 119.720 C8 C15 H25 119.720
C9 C16 H26 119.720 C10 C16 H26 119.720
C11 C14 H20 120.653 C12 C13 H19 120.653
C13 C12 H18 120.653 C14 C11 H17 120.653
C15 C7 H21 120.064 C15 C8 H22 120.064
C16 C9 H23 120.064 C16 C10 H24 120.064

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