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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/6-311G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7158   0.7158 0.0000 0.0000
C2 0.0000 0.0000 -0.7158   -0.7158 0.0000 0.0000
C3 0.0000 1.2209 1.4214   1.4214 1.2209 0.0000
C4 0.0000 -1.2209 1.4214   1.4214 -1.2209 0.0000
C5 0.0000 -1.2209 -1.4214   -1.4214 -1.2209 0.0000
C6 0.0000 1.2209 -1.4214   -1.4214 1.2209 0.0000
C7 0.0000 1.2009 2.8117   2.8117 1.2009 0.0000
C8 0.0000 -1.2009 2.8117   2.8117 -1.2009 0.0000
C9 0.0000 -1.2009 -2.8117   -2.8117 -1.2009 0.0000
C10 0.0000 1.2009 -2.8117   -2.8117 1.2009 0.0000
C11 0.0000 2.4553 0.6690   0.6690 2.4553 0.0000
C12 0.0000 -2.4553 0.6690   0.6690 -2.4553 0.0000
C13 0.0000 -2.4553 -0.6690   -0.6690 -2.4553 0.0000
C14 0.0000 2.4553 -0.6690   -0.6690 2.4553 0.0000
C15 0.0000 0.0000 3.4983   3.4983 0.0000 0.0000
C16 0.0000 0.0000 -3.4983   -3.4983 0.0000 0.0000
H17 0.0000 3.3837 1.2126   1.2126 3.3837 0.0000
H18 0.0000 -3.3837 1.2126   1.2126 -3.3837 0.0000
H19 0.0000 -3.3837 -1.2126   -1.2126 -3.3837 0.0000
H20 0.0000 3.3837 -1.2126   -1.2126 3.3837 0.0000
H21 0.0000 2.1296 3.3547   3.3547 2.1296 0.0000
H22 0.0000 -2.1296 3.3547   3.3547 -2.1296 0.0000
H23 0.0000 -2.1296 -3.3547   -3.3547 -2.1296 0.0000
H24 0.0000 2.1296 -3.3547   -3.3547 2.1296 0.0000
H25 0.0000 0.0000 4.5736   4.5736 0.0000 0.0000
H26 0.0000 0.0000 -4.5736   -4.5736 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 1.4317 1.4101 1.4101 2.4614 2.4614 2.4155 2.4155 3.7264 3.7264 2.4558 2.4558 2.8190 2.8190 2.7825 4.2142 3.4199 3.4199 3.8946 3.8946 3.3910 3.3910 4.5940 4.5940 3.8578 5.2895
C2 1.4317 2.4614 2.4614 1.4101 1.4101 3.7264 3.7264 2.4155 2.4155 2.8190 2.8190 2.4558 2.4558 4.2142 2.7825 3.8946 3.8946 3.4199 3.4199 4.5940 4.5940 3.3910 3.3910 5.2895 3.8578
C3 1.4101 2.4614 2.4419 3.7475 2.8427 1.3905 2.7925 4.8769 4.2331 1.4456 3.7524 4.2290 2.4277 2.4092 5.0689 2.1728 4.6093 5.3047 3.4081 2.1362 3.8683 5.8341 4.8618 3.3804 6.1180
C4 1.4101 2.4614 2.4419 2.8427 3.7475 2.7925 1.3905 4.2331 4.8769 3.7524 1.4456 2.4277 4.2290 2.4092 5.0689 4.6093 2.1728 3.4081 5.3047 3.8683 2.1362 4.8618 5.8341 3.3804 6.1180
C5 2.4614 1.4101 3.7475 2.8427 2.4419 4.8769 4.2331 1.3905 2.7925 4.2290 2.4277 1.4456 3.7524 5.0689 2.4092 5.3047 3.4081 2.1728 4.6093 5.8341 4.8618 2.1362 3.8683 6.1180 3.3804
C6 2.4614 1.4101 2.8427 3.7475 2.4419 4.2331 4.8769 2.7925 1.3905 2.4277 4.2290 3.7524 1.4456 5.0689 2.4092 3.4081 5.3047 4.6093 2.1728 4.8618 5.8341 3.8683 2.1362 6.1180 3.3804
C7 2.4155 3.7264 1.3905 2.7925 4.8769 4.2331 2.4018 6.1148 5.6234 2.4828 4.2378 5.0481 3.6999 1.3833 6.4233 2.7059 4.8555 6.1002 4.5781 1.0758 3.3744 7.0084 6.2360 2.1322 7.4823
C8 2.4155 3.7264 2.7925 1.3905 4.2331 4.8769 2.4018 5.6234 6.1148 4.2378 2.4828 3.6999 5.0481 1.3833 6.4233 4.8555 2.7059 4.5781 6.1002 3.3744 1.0758 6.2360 7.0084 2.1322 7.4823
C9 3.7264 2.4155 4.8769 4.2331 1.3905 2.7925 6.1148 5.6234 2.4018 5.0481 3.6999 2.4828 4.2378 6.4233 1.3833 6.1002 4.5781 2.7059 4.8555 7.0084 6.2360 1.0758 3.3744 7.4823 2.1322
C10 3.7264 2.4155 4.2331 4.8769 2.7925 1.3905 5.6234 6.1148 2.4018 3.6999 5.0481 4.2378 2.4828 6.4233 1.3833 4.5781 6.1002 4.8555 2.7059 6.2360 7.0084 3.3744 1.0758 7.4823 2.1322
C11 2.4558 2.8190 1.4456 3.7524 4.2290 2.4277 2.4828 4.2378 5.0481 3.6999 4.9106 5.0897 1.3381 3.7461 4.8369 1.0757 5.8642 6.1347 2.0982 2.7054 5.3136 6.1002 4.0370 4.6124 5.7891
C12 2.4558 2.8190 3.7524 1.4456 2.4277 4.2290 4.2378 2.4828 3.6999 5.0481 4.9106 1.3381 5.0897 3.7461 4.8369 5.8642 1.0757 2.0982 6.1347 5.3136 2.7054 4.0370 6.1002 4.6124 5.7891
C13 2.8190 2.4558 4.2290 2.4277 1.4456 3.7524 5.0481 3.6999 2.4828 4.2378 5.0897 1.3381 4.9106 4.8369 3.7461 6.1347 2.0982 1.0757 5.8642 6.1002 4.0370 2.7054 5.3136 5.7891 4.6124
C14 2.8190 2.4558 2.4277 4.2290 3.7524 1.4456 3.6999 5.0481 4.2378 2.4828 1.3381 5.0897 4.9106 4.8369 3.7461 2.0982 6.1347 5.8642 1.0757 4.0370 6.1002 5.3136 2.7054 5.7891 4.6124
C15 2.7825 4.2142 2.4092 2.4092 5.0689 5.0689 1.3833 1.3833 6.4233 6.4233 3.7461 3.7461 4.8369 4.8369 6.9967 4.0834 4.0834 5.8001 5.8001 2.1344 2.1344 7.1763 7.1763 1.0753 8.0719
C16 4.2142 2.7825 5.0689 5.0689 2.4092 2.4092 6.4233 6.4233 1.3833 1.3833 4.8369 4.8369 3.7461 3.7461 6.9967 5.8001 5.8001 4.0834 4.0834 7.1763 7.1763 2.1344 2.1344 8.0719 1.0753
H17 3.4199 3.8946 2.1728 4.6093 5.3047 3.4081 2.7059 4.8555 6.1002 4.5781 1.0757 5.8642 6.1347 2.0982 4.0834 5.8001 6.7673 7.1887 2.4251 2.4823 5.9148 7.1593 4.7364 4.7693 6.7029
H18 3.4199 3.8946 4.6093 2.1728 3.4081 5.3047 4.8555 2.7059 4.5781 6.1002 5.8642 1.0757 2.0982 6.1347 4.0834 5.8001 6.7673 2.4251 7.1887 5.9148 2.4823 4.7364 7.1593 4.7693 6.7029
H19 3.8946 3.4199 5.3047 3.4081 2.1728 4.6093 6.1002 4.5781 2.7059 4.8555 6.1347 2.0982 1.0757 5.8642 5.8001 4.0834 7.1887 2.4251 6.7673 7.1593 4.7364 2.4823 5.9148 6.7029 4.7693
H20 3.8946 3.4199 3.4081 5.3047 4.6093 2.1728 4.5781 6.1002 4.8555 2.7059 2.0982 6.1347 5.8642 1.0757 5.8001 4.0834 2.4251 7.1887 6.7673 4.7364 7.1593 5.9148 2.4823 6.7029 4.7693
H21 3.3910 4.5940 2.1362 3.8683 5.8341 4.8618 1.0758 3.3744 7.0084 6.2360 2.7054 5.3136 6.1002 4.0370 2.1344 7.1763 2.4823 5.9148 7.1593 4.7364 4.2591 7.9472 6.7095 2.4537 8.2094
H22 3.3910 4.5940 3.8683 2.1362 4.8618 5.8341 3.3744 1.0758 6.2360 7.0084 5.3136 2.7054 4.0370 6.1002 2.1344 7.1763 5.9148 2.4823 4.7364 7.1593 4.2591 6.7095 7.9472 2.4537 8.2094
H23 4.5940 3.3910 5.8341 4.8618 2.1362 3.8683 7.0084 6.2360 1.0758 3.3744 6.1002 4.0370 2.7054 5.3136 7.1763 2.1344 7.1593 4.7364 2.4823 5.9148 7.9472 6.7095 4.2591 8.2094 2.4537
H24 4.5940 3.3910 4.8618 5.8341 3.8683 2.1362 6.2360 7.0084 3.3744 1.0758 4.0370 6.1002 5.3136 2.7054 7.1763 2.1344 4.7364 7.1593 5.9148 2.4823 6.7095 7.9472 4.2591 8.2094 2.4537
H25 3.8578 5.2895 3.3804 3.3804 6.1180 6.1180 2.1322 2.1322 7.4823 7.4823 4.6124 4.6124 5.7891 5.7891 1.0753 8.0719 4.7693 4.7693 6.7029 6.7029 2.4537 2.4537 8.2094 8.2094 9.1472
H26 5.2895 3.8578 6.1180 6.1180 3.3804 3.3804 7.4823 7.4823 2.1322 2.1322 5.7891 5.7891 4.6124 4.6124 8.0719 1.0753 6.7029 6.7029 4.7693 4.7693 8.2094 8.2094 2.4537 2.4537 9.1472
Maximum atom distance is 9.1472Å 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 120.022 C1 C2 C6 120.022
C1 C3 C7 119.196 C1 C3 C11 118.617
C1 C4 C8 119.196 C1 C4 C12 118.617
C2 C1 C3 120.022 C2 C1 C4 120.022
C2 C5 C9 119.196 C2 C5 C13 118.617
C2 C6 C10 119.196 C2 C6 C14 118.617
C3 C1 C4 119.957 C3 C7 C15 120.585
C3 C11 C14 121.361 C4 C8 C15 120.585
C4 C12 C13 121.361 C5 C2 C6 119.957
C5 C9 C16 120.585 C5 C13 C12 121.361
C6 C10 C16 120.585 C6 C14 C11 121.361
C7 C3 C11 122.187 C7 C15 C8 120.481
C8 C4 C12 122.187 C9 C5 C13 122.187
C9 C16 C10 120.481 C10 C6 C14 122.187
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 H21 119.491 C3 C11 H17 118.291
C4 C8 H22 119.491 C4 C12 H18 118.291
C5 C9 H23 119.491 C5 C13 H19 118.291
C6 C10 H24 119.491 C6 C14 H20 118.291
C7 C15 H25 119.759 C8 C15 H25 119.759
C9 C16 H26 119.759 C10 C16 H26 119.759
C11 C14 H20 120.347 C12 C13 H19 120.347
C13 C12 H18 120.347 C14 C11 H17 120.347
C15 C7 H21 119.923 C15 C8 H22 119.923
C16 C9 H23 119.923 C16 C10 H24 119.923

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