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Geometry for C14H10 (Anthracene) 1Ag D2H

1910171554
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H INChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 2.4757 1.4055   1.4055 0.0000 2.4757
C2 0.0000 3.6558 0.7122   0.7122 0.0000 3.6558
C3 0.0000 3.6558 -0.7122   -0.7122 0.0000 3.6558
C4 0.0000 2.4757 -1.4055   -1.4055 0.0000 2.4757
C5 0.0000 -2.4757 -1.4055   -1.4055 0.0000 -2.4757
C6 0.0000 -3.6558 -0.7122   -0.7122 0.0000 -3.6558
C7 0.0000 -3.6558 0.7122   0.7122 0.0000 -3.6558
C8 0.0000 -2.4757 1.4055   1.4055 0.0000 -2.4757
C9 0.0000 0.0000 1.4024   1.4024 0.0000 0.0000
C10 0.0000 0.0000 -1.4024   -1.4024 0.0000 0.0000
C11 0.0000 1.2223 0.7219   0.7219 0.0000 1.2223
C12 0.0000 1.2223 -0.7219   -0.7219 0.0000 1.2223
C13 0.0000 -1.2223 -0.7219   -0.7219 0.0000 -1.2223
C14 0.0000 -1.2223 0.7219   0.7219 0.0000 -1.2223
H15 0.0000 2.4719 2.4920   2.4920 0.0000 2.4719
H16 0.0000 4.6018 1.2446   1.2446 0.0000 4.6018
H17 0.0000 4.6018 -1.2446   -1.2446 0.0000 4.6018
H18 0.0000 2.4719 -2.4920   -2.4920 0.0000 2.4719
H19 0.0000 -2.4719 -2.4920   -2.4920 0.0000 -2.4719
H20 0.0000 -4.6018 -1.2446   -1.2446 0.0000 -4.6018
H21 0.0000 -4.6018 1.2446   1.2446 0.0000 -4.6018
H22 0.0000 -2.4719 2.4920   2.4920 0.0000 -2.4719
H23 0.0000 0.0000 2.4901   2.4901 0.0000 0.0000
H24 0.0000 0.0000 -2.4901   -2.4901 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24
C1 1.3687 2.4243 2.8109 5.6936 6.4869 6.1706 4.9513 2.4757 3.7434 1.4276 2.4691 4.2663 3.7606 1.0865 2.1322 3.3975 3.8974 6.2983 7.5573 7.0793 5.0655 2.7028 4.6156
C2 1.3687 1.4243 2.4243 6.4869 7.4491 7.3116 6.1706 3.7204 4.2233 2.4335 2.8246 5.0846 4.8782 2.1376 1.0855 2.1734 3.4159 6.9149 8.4863 8.2748 6.3810 4.0652 4.8600
C3 2.4243 1.4243 1.3687 6.1706 7.3116 7.4491 6.4869 4.2233 3.7204 2.8246 2.4335 4.8782 5.0846 3.4159 2.1734 1.0855 2.1376 6.3810 8.2748 8.4863 6.9149 4.8600 4.0652
C4 2.8109 2.4243 1.3687 4.9513 6.1706 6.4869 5.6936 3.7434 2.4757 2.4691 1.4276 3.7606 4.2663 3.8974 3.3975 2.1322 1.0865 5.0655 7.0793 7.5573 6.2983 4.6156 2.7028
C5 5.6936 6.4869 6.1706 4.9513 1.3687 2.4243 2.8109 3.7434 2.4757 4.2663 3.7606 1.4276 2.4691 6.2983 7.5573 7.0793 5.0655 1.0865 2.1322 3.3975 3.8974 4.6156 2.7028
C6 6.4869 7.4491 7.3116 6.1706 1.3687 1.4243 2.4243 4.2233 3.7204 5.0846 4.8782 2.4335 2.8246 6.9149 8.4863 8.2748 6.3810 2.1376 1.0855 2.1734 3.4159 4.8600 4.0652
C7 6.1706 7.3116 7.4491 6.4869 2.4243 1.4243 1.3687 3.7204 4.2233 4.8782 5.0846 2.8246 2.4335 6.3810 8.2748 8.4863 6.9149 3.4159 2.1734 1.0855 2.1376 4.0652 4.8600
C8 4.9513 6.1706 6.4869 5.6936 2.8109 2.4243 1.3687 2.4757 3.7434 3.7606 4.2663 2.4691 1.4276 5.0655 7.0793 7.5573 6.2983 3.8974 3.3975 2.1322 1.0865 2.7028 4.6156
C9 2.4757 3.7204 4.2233 3.7434 3.7434 4.2233 3.7204 2.4757 2.8049 1.3990 2.4509 2.4509 1.3990 2.7014 4.6045 5.3088 4.6127 4.6127 5.3088 4.6045 2.7014 1.0877 3.8925
C10 3.7434 4.2233 3.7204 2.4757 2.4757 3.7204 4.2233 3.7434 2.8049 2.4509 1.3990 1.3990 2.4509 4.6127 5.3088 4.6045 2.7014 2.7014 4.6045 5.3088 4.6127 3.8925 1.0877
C11 1.4276 2.4335 2.8246 2.4691 4.2663 5.0846 4.8782 3.7606 1.3990 2.4509 1.4438 2.8392 2.4447 2.1667 3.4196 3.9100 3.4483 4.8966 6.1472 5.8475 4.0964 2.1495 3.4367
C12 2.4691 2.8246 2.4335 1.4276 3.7606 4.8782 5.0846 4.2663 2.4509 1.3990 1.4438 2.4447 2.8392 3.4483 3.9100 3.4196 2.1667 4.0964 5.8475 6.1472 4.8966 3.4367 2.1495
C13 4.2663 5.0846 4.8782 3.7606 1.4276 2.4335 2.8246 2.4691 2.4509 1.3990 2.8392 2.4447 1.4438 4.8966 6.1472 5.8475 4.0964 2.1667 3.4196 3.9100 3.4483 3.4367 2.1495
C14 3.7606 4.8782 5.0846 4.2663 2.4691 2.8246 2.4335 1.4276 1.3990 2.4509 2.4447 2.8392 1.4438 4.0964 5.8475 6.1472 4.8966 3.4483 3.9100 3.4196 2.1667 2.1495 3.4367
H15 1.0865 2.1376 3.4159 3.8974 6.2983 6.9149 6.3810 5.0655 2.7014 4.6127 2.1667 3.4483 4.8966 4.0964 2.4683 4.3009 4.9840 7.0201 8.0000 7.1829 4.9439 2.4719 5.5616
H16 2.1322 1.0855 2.1734 3.3975 7.5573 8.4863 8.2748 7.0793 4.6045 5.3088 3.4196 3.9100 6.1472 5.8475 2.4683 2.4891 4.3009 8.0000 9.5343 9.2036 7.1829 4.7674 5.9266
H17 3.3975 2.1734 1.0855 2.1322 7.0793 8.2748 8.4863 7.5573 5.3088 4.6045 3.9100 3.4196 5.8475 6.1472 4.3009 2.4891 2.4683 7.1829 9.2036 9.5343 8.0000 5.9266 4.7674
H18 3.8974 3.4159 2.1376 1.0865 5.0655 6.3810 6.9149 6.2983 4.6127 2.7014 3.4483 2.1667 4.0964 4.8966 4.9840 4.3009 2.4683 4.9439 7.1829 8.0000 7.0201 5.5616 2.4719
H19 6.2983 6.9149 6.3810 5.0655 1.0865 2.1376 3.4159 3.8974 4.6127 2.7014 4.8966 4.0964 2.1667 3.4483 7.0201 8.0000 7.1829 4.9439 2.4683 4.3009 4.9840 5.5616 2.4719
H20 7.5573 8.4863 8.2748 7.0793 2.1322 1.0855 2.1734 3.3975 5.3088 4.6045 6.1472 5.8475 3.4196 3.9100 8.0000 9.5343 9.2036 7.1829 2.4683 2.4891 4.3009 5.9266 4.7674
H21 7.0793 8.2748 8.4863 7.5573 3.3975 2.1734 1.0855 2.1322 4.6045 5.3088 5.8475 6.1472 3.9100 3.4196 7.1829 9.2036 9.5343 8.0000 4.3009 2.4891 2.4683 4.7674 5.9266
H22 5.0655 6.3810 6.9149 6.2983 3.8974 3.4159 2.1376 1.0865 2.7014 4.6127 4.0964 4.8966 3.4483 2.1667 4.9439 7.1829 8.0000 7.0201 4.9840 4.3009 2.4683 2.4719 5.5616
H23 2.7028 4.0652 4.8600 4.6156 4.6156 4.8600 4.0652 2.7028 1.0877 3.8925 2.1495 3.4367 3.4367 2.1495 2.4719 4.7674 5.9266 5.5616 5.5616 5.9266 4.7674 2.4719 4.9802
H24 4.6156 4.8600 4.0652 2.7028 2.7028 4.0652 4.8600 4.6156 3.8925 1.0877 3.4367 2.1495 2.1495 3.4367 5.5616 5.9266 4.7674 2.4719 2.4719 4.7674 5.9266 5.5616 4.9802
Maximum atom distance is 9.5343Å between atoms H16 and H20.
picture of Anthracene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.433 C1 C11 C9 122.287
C1 C11 C12 118.607 C2 C1 C11 120.960
C2 C3 C4 120.433 C3 C4 C12 120.960
C4 C12 C10 122.287 C4 C12 C11 118.607
C5 C6 C7 120.433 C5 C13 C10 122.287
C5 C13 C14 118.607 C6 C5 C13 120.960
C6 C7 C8 120.433 C7 C8 C14 120.960
C8 C14 C9 122.287 C8 C14 C13 118.607
C9 C11 C12 119.106 C9 C14 C13 119.106
C10 C12 C11 119.106 C10 C13 C14 119.106
C11 C9 C14 121.789 C12 C10 C13 121.789
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H16 120.196 C2 C1 H15 120.630
C2 C3 H17 119.371 C3 C2 H16 119.371
C3 C4 H18 120.630 C4 C3 H17 120.196
C5 C6 H20 120.196 C6 C5 H19 120.630
C6 C7 H21 119.371 C7 C6 H20 119.371
C7 C8 H22 120.630 C8 C7 H21 120.196
C11 C1 H15 118.410 C11 C9 H23 119.106
C12 C4 H18 118.410 C12 C10 H24 119.106
C13 C5 H19 118.410 C13 C10 H24 119.106
C14 C8 H22 118.410 C14 C9 H23 119.106

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