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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/Def2TZVPP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7092   0.7092 0.0000 0.0000
C2 0.0000 0.0000 -0.7092   -0.7092 0.0000 0.0000
C3 0.0000 1.2194 1.4135   1.4135 1.2194 0.0000
C4 0.0000 -1.2194 1.4135   1.4135 -1.2194 0.0000
C5 0.0000 -1.2194 -1.4135   -1.4135 -1.2194 0.0000
C6 0.0000 1.2194 -1.4135   -1.4135 1.2194 0.0000
C7 0.0000 1.1965 2.7995   2.7995 1.1965 0.0000
C8 0.0000 -1.1965 2.7995   2.7995 -1.1965 0.0000
C9 0.0000 -1.1965 -2.7995   -2.7995 -1.1965 0.0000
C10 0.0000 1.1965 -2.7995   -2.7995 1.1965 0.0000
C11 0.0000 2.4458 0.6676   0.6676 2.4458 0.0000
C12 0.0000 -2.4458 0.6676   0.6676 -2.4458 0.0000
C13 0.0000 -2.4458 -0.6676   -0.6676 -2.4458 0.0000
C14 0.0000 2.4458 -0.6676   -0.6676 2.4458 0.0000
C15 0.0000 0.0000 3.4824   3.4824 0.0000 0.0000
C16 0.0000 0.0000 -3.4824   -3.4824 0.0000 0.0000
H17 0.0000 3.3742 1.2047   1.2047 3.3742 0.0000
H18 0.0000 -3.3742 1.2047   1.2047 -3.3742 0.0000
H19 0.0000 -3.3742 -1.2047   -1.2047 -3.3742 0.0000
H20 0.0000 3.3742 -1.2047   -1.2047 3.3742 0.0000
H21 0.0000 2.1225 3.3408   3.3408 2.1225 0.0000
H22 0.0000 -2.1225 3.3408   3.3408 -2.1225 0.0000
H23 0.0000 -2.1225 -3.3408   -3.3408 -2.1225 0.0000
H24 0.0000 2.1225 -3.3408   -3.3408 2.1225 0.0000
H25 0.0000 0.0000 4.5546   4.5546 0.0000 0.0000
H26 0.0000 0.0000 -4.5546   -4.5546 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 1.4184 1.4081 1.4081 2.4480 2.4480 2.4085 2.4085 3.7071 3.7071 2.4461 2.4461 2.8067 2.8067 2.7732 4.1916 3.4104 3.4104 3.8792 3.8792 3.3809 3.3809 4.5725 4.5725 3.8454 5.2639
C2 1.4184 2.4480 2.4480 1.4081 1.4081 3.7071 3.7071 2.4085 2.4085 2.8067 2.8067 2.4461 2.4461 4.1916 2.7732 3.8792 3.8792 3.4104 3.4104 4.5725 4.5725 3.3809 3.3809 5.2639 3.8454
C3 1.4081 2.4480 2.4387 3.7335 2.8269 1.3863 2.7852 4.8565 4.2131 1.4354 3.7402 4.2147 2.4156 2.4015 5.0454 2.1649 4.5983 5.2873 3.3909 2.1285 3.8579 5.8113 4.8393 3.3695 6.0914
C4 1.4081 2.4480 2.4387 2.8269 3.7335 2.7852 1.3863 4.2131 4.8565 3.7402 1.4354 2.4156 4.2147 2.4015 5.0454 4.5983 2.1649 3.3909 5.2873 3.8579 2.1285 4.8393 5.8113 3.3695 6.0914
C5 2.4480 1.4081 3.7335 2.8269 2.4387 4.8565 4.2131 1.3863 2.7852 4.2147 2.4156 1.4354 3.7402 5.0454 2.4015 5.2873 3.3909 2.1649 4.5983 5.8113 4.8393 2.1285 3.8579 6.0914 3.3695
C6 2.4480 1.4081 2.8269 3.7335 2.4387 4.2131 4.8565 2.7852 1.3863 2.4156 4.2147 3.7402 1.4354 5.0454 2.4015 3.3909 5.2873 4.5983 2.1649 4.8393 5.8113 3.8579 2.1285 6.0914 3.3695
C7 2.4085 3.7071 1.3863 2.7852 4.8565 4.2131 2.3929 6.0890 5.5991 2.4710 4.2203 5.0286 3.6854 1.3776 6.3949 2.6993 4.8409 6.0766 4.5581 1.0727 3.3629 6.9800 6.2098 2.1241 7.4509
C8 2.4085 3.7071 2.7852 1.3863 4.2131 4.8565 2.3929 5.5991 6.0890 4.2203 2.4710 3.6854 5.0286 1.3776 6.3949 4.8409 2.6993 4.5581 6.0766 3.3629 1.0727 6.2098 6.9800 2.1241 7.4509
C9 3.7071 2.4085 4.8565 4.2131 1.3863 2.7852 6.0890 5.5991 2.3929 5.0286 3.6854 2.4710 4.2203 6.3949 1.3776 6.0766 4.5581 2.6993 4.8409 6.9800 6.2098 1.0727 3.3629 7.4509 2.1241
C10 3.7071 2.4085 4.2131 4.8565 2.7852 1.3863 5.5991 6.0890 2.3929 3.6854 5.0286 4.2203 2.4710 6.3949 1.3776 4.5581 6.0766 4.8409 2.6993 6.2098 6.9800 3.3629 1.0727 7.4509 2.1241
C11 2.4461 2.8067 1.4354 3.7402 4.2147 2.4156 2.4710 4.2203 5.0286 3.6854 4.8915 5.0705 1.3353 3.7289 4.8171 1.0726 5.8447 6.1137 2.0898 2.6927 5.2930 6.0776 4.0215 4.5925 5.7666
C12 2.4461 2.8067 3.7402 1.4354 2.4156 4.2147 4.2203 2.4710 3.6854 5.0286 4.8915 1.3353 5.0705 3.7289 4.8171 5.8447 1.0726 2.0898 6.1137 5.2930 2.6927 4.0215 6.0776 4.5925 5.7666
C13 2.8067 2.4461 4.2147 2.4156 1.4354 3.7402 5.0286 3.6854 2.4710 4.2203 5.0705 1.3353 4.8915 4.8171 3.7289 6.1137 2.0898 1.0726 5.8447 6.0776 4.0215 2.6927 5.2930 5.7666 4.5925
C14 2.8067 2.4461 2.4156 4.2147 3.7402 1.4354 3.6854 5.0286 4.2203 2.4710 1.3353 5.0705 4.8915 4.8171 3.7289 2.0898 6.1137 5.8447 1.0726 4.0215 6.0776 5.2930 2.6927 5.7666 4.5925
C15 2.7732 4.1916 2.4015 2.4015 5.0454 5.0454 1.3776 1.3776 6.3949 6.3949 3.7289 3.7289 4.8171 4.8171 6.9648 4.0710 4.0710 5.7753 5.7753 2.1273 2.1273 7.1458 7.1458 1.0722 8.0371
C16 4.1916 2.7732 5.0454 5.0454 2.4015 2.4015 6.3949 6.3949 1.3776 1.3776 4.8171 4.8171 3.7289 3.7289 6.9648 5.7753 5.7753 4.0710 4.0710 7.1458 7.1458 2.1273 2.1273 8.0371 1.0722
H17 3.4104 3.8792 2.1649 4.5983 5.2873 3.3909 2.6993 4.8409 6.0766 4.5581 1.0726 5.8447 6.1137 2.0898 4.0710 5.7753 6.7484 7.1656 2.4093 2.4759 5.8972 7.1327 4.7147 4.7547 6.6749
H18 3.4104 3.8792 4.5983 2.1649 3.3909 5.2873 4.8409 2.6993 4.5581 6.0766 5.8447 1.0726 2.0898 6.1137 4.0710 5.7753 6.7484 2.4093 7.1656 5.8972 2.4759 4.7147 7.1327 4.7547 6.6749
H19 3.8792 3.4104 5.2873 3.3909 2.1649 4.5983 6.0766 4.5581 2.6993 4.8409 6.1137 2.0898 1.0726 5.8447 5.7753 4.0710 7.1656 2.4093 6.7484 7.1327 4.7147 2.4759 5.8972 6.6749 4.7547
H20 3.8792 3.4104 3.3909 5.2873 4.5983 2.1649 4.5581 6.0766 4.8409 2.6993 2.0898 6.1137 5.8447 1.0726 5.7753 4.0710 2.4093 7.1656 6.7484 4.7147 7.1327 5.8972 2.4759 6.6749 4.7547
H21 3.3809 4.5725 2.1285 3.8579 5.8113 4.8393 1.0727 3.3629 6.9800 6.2098 2.6927 5.2930 6.0776 4.0215 2.1273 7.1458 2.4759 5.8972 7.1327 4.7147 4.2451 7.9161 6.6817 2.4451 8.1758
H22 3.3809 4.5725 3.8579 2.1285 4.8393 5.8113 3.3629 1.0727 6.2098 6.9800 5.2930 2.6927 4.0215 6.0776 2.1273 7.1458 5.8972 2.4759 4.7147 7.1327 4.2451 6.6817 7.9161 2.4451 8.1758
H23 4.5725 3.3809 5.8113 4.8393 2.1285 3.8579 6.9800 6.2098 1.0727 3.3629 6.0776 4.0215 2.6927 5.2930 7.1458 2.1273 7.1327 4.7147 2.4759 5.8972 7.9161 6.6817 4.2451 8.1758 2.4451
H24 4.5725 3.3809 4.8393 5.8113 3.8579 2.1285 6.2098 6.9800 3.3629 1.0727 4.0215 6.0776 5.2930 2.6927 7.1458 2.1273 4.7147 7.1327 5.8972 2.4759 6.6817 7.9161 4.2451 8.1758 2.4451
H25 3.8454 5.2639 3.3695 3.3695 6.0914 6.0914 2.1241 2.1241 7.4509 7.4509 4.5925 4.5925 5.7666 5.7666 1.0722 8.0371 4.7547 4.7547 6.6749 6.6749 2.4451 2.4451 8.1758 8.1758 9.1093
H26 5.2639 3.8454 6.0914 6.0914 3.3695 3.3695 7.4509 7.4509 2.1241 2.1241 5.7666 5.7666 4.5925 4.5925 8.0371 1.0722 6.6749 6.6749 4.7547 4.7547 8.1758 8.1758 2.4451 2.4451 9.1093
Maximum atom distance is 9.1093Å 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 120.009 C1 C2 C6 120.009
C1 C3 C7 119.063 C1 C3 C11 118.685
C1 C4 C8 119.063 C1 C4 C12 118.685
C2 C1 C3 120.009 C2 C1 C4 120.009
C2 C5 C9 119.063 C2 C5 C13 118.685
C2 C6 C10 119.063 C2 C6 C14 118.685
C3 C1 C4 119.982 C3 C7 C15 120.661
C3 C11 C14 121.306 C4 C8 C15 120.661
C4 C12 C13 121.306 C5 C2 C6 119.982
C5 C9 C16 120.661 C5 C13 C12 121.306
C6 C10 C16 120.661 C6 C14 C11 121.306
C7 C3 C11 122.252 C7 C15 C8 120.570
C8 C4 C12 122.252 C9 C5 C13 122.252
C9 C16 C10 120.570 C10 C6 C14 122.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 H21 119.360 C3 C11 H17 118.648
C4 C8 H22 119.360 C4 C12 H18 118.648
C5 C9 H23 119.360 C5 C13 H19 118.648
C6 C10 H24 119.360 C6 C14 H20 118.648
C7 C15 H25 119.715 C8 C15 H25 119.715
C9 C16 H26 119.715 C10 C16 H26 119.715
C11 C14 H20 120.046 C12 C13 H19 120.046
C13 C12 H18 120.046 C14 C11 H17 120.046
C15 C7 H21 119.979 C15 C8 H22 119.979
C16 C9 H23 119.979 C16 C10 H24 119.979

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