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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

MP2/TZVP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 2.4701 1.4058   1.4058 0.0000 2.4701
C2 0.0000 3.6491 0.7116   0.7116 0.0000 3.6491
C3 0.0000 3.6491 -0.7116   -0.7116 0.0000 3.6491
C4 0.0000 2.4701 -1.4058   -1.4058 0.0000 2.4701
C5 0.0000 -2.4701 -1.4058   -1.4058 0.0000 -2.4701
C6 0.0000 -3.6491 -0.7116   -0.7116 0.0000 -3.6491
C7 0.0000 -3.6491 0.7116   0.7116 0.0000 -3.6491
C8 0.0000 -2.4701 1.4058   1.4058 0.0000 -2.4701
C9 0.0000 0.0000 1.4038   1.4038 0.0000 0.0000
C10 0.0000 0.0000 -1.4038   -1.4038 0.0000 0.0000
C11 0.0000 1.2194 0.7186   0.7186 0.0000 1.2194
C12 0.0000 1.2194 -0.7186   -0.7186 0.0000 1.2194
C13 0.0000 -1.2194 -0.7186   -0.7186 0.0000 -1.2194
C14 0.0000 -1.2194 0.7186   0.7186 0.0000 -1.2194
H15 0.0000 2.4628 2.4904   2.4904 0.0000 2.4628
H16 0.0000 4.5947 1.2395   1.2395 0.0000 4.5947
H17 0.0000 4.5947 -1.2395   -1.2395 0.0000 4.5947
H18 0.0000 2.4628 -2.4904   -2.4904 0.0000 2.4628
H19 0.0000 -2.4628 -2.4904   -2.4904 0.0000 -2.4628
H20 0.0000 -4.5947 -1.2395   -1.2395 0.0000 -4.5947
H21 0.0000 -4.5947 1.2395   1.2395 0.0000 -4.5947
H22 0.0000 -2.4628 2.4904   2.4904 0.0000 -2.4628
H23 0.0000 0.0000 2.4899   2.4899 0.0000 0.0000
H24 0.0000 0.0000 -2.4899   -2.4899 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 1.3682 2.4236 2.8116 5.6842 6.4752 6.1584 4.9401 2.4701 3.7410 1.4270 2.4652 4.2573 3.7529 1.0846 2.1311 3.3929 3.8962 6.2860 7.5437 7.0667 5.0507 2.6975 4.6128
C2 1.3682 1.4233 2.4236 6.4752 7.4357 7.2982 6.1584 3.7142 4.2180 2.4298 2.8195 5.0742 4.8685 2.1381 1.0829 2.1682 3.4147 6.8999 8.4715 8.2607 6.3655 4.0594 4.8545
C3 2.4236 1.4233 1.3682 6.1584 7.2982 7.4357 6.4752 4.2180 3.7142 2.8195 2.4298 4.8685 5.0742 3.4147 2.1682 1.0829 2.1381 6.3655 8.2607 8.4715 6.8999 4.8545 4.0594
C4 2.8116 2.4236 1.3682 4.9401 6.1584 6.4752 5.6842 3.7410 2.4701 2.4652 1.4270 3.7529 4.2573 3.8962 3.3929 2.1311 1.0846 5.0507 7.0667 7.5437 6.2860 4.6128 2.6975
C5 5.6842 6.4752 6.1584 4.9401 1.3682 2.4236 2.8116 3.7410 2.4701 4.2573 3.7529 1.4270 2.4652 6.2860 7.5437 7.0667 5.0507 1.0846 2.1311 3.3929 3.8962 4.6128 2.6975
C6 6.4752 7.4357 7.2982 6.1584 1.3682 1.4233 2.4236 4.2180 3.7142 5.0742 4.8685 2.4298 2.8195 6.8999 8.4715 8.2607 6.3655 2.1381 1.0829 2.1682 3.4147 4.8545 4.0594
C7 6.1584 7.2982 7.4357 6.4752 2.4236 1.4233 1.3682 3.7142 4.2180 4.8685 5.0742 2.8195 2.4298 6.3655 8.2607 8.4715 6.8999 3.4147 2.1682 1.0829 2.1381 4.0594 4.8545
C8 4.9401 6.1584 6.4752 5.6842 2.8116 2.4236 1.3682 2.4701 3.7410 3.7529 4.2573 2.4652 1.4270 5.0507 7.0667 7.5437 6.2860 3.8962 3.3929 2.1311 1.0846 2.6975 4.6128
C9 2.4701 3.7142 4.2180 3.7410 3.7410 4.2180 3.7142 2.4701 2.8077 1.3987 2.4478 2.4478 1.3987 2.6919 4.5976 5.3008 4.6077 4.6077 5.3008 4.5976 2.6919 1.0861 3.8938
C10 3.7410 4.2180 3.7142 2.4701 2.4701 3.7142 4.2180 3.7410 2.8077 2.4478 1.3987 1.3987 2.4478 4.6077 5.3008 4.5976 2.6919 2.6919 4.5976 5.3008 4.6077 3.8938 1.0861
C11 1.4270 2.4298 2.8195 2.4652 4.2573 5.0742 4.8685 3.7529 1.3987 2.4478 1.4372 2.8307 2.4387 2.1646 3.4153 3.9022 3.4415 4.8843 6.1349 5.8373 4.0863 2.1504 3.4324
C12 2.4652 2.8195 2.4298 1.4270 3.7529 4.8685 5.0742 4.2573 2.4478 1.3987 1.4372 2.4387 2.8307 3.4415 3.9022 3.4153 2.1646 4.0863 5.8373 6.1349 4.8843 3.4324 2.1504
C13 4.2573 5.0742 4.8685 3.7529 1.4270 2.4298 2.8195 2.4652 2.4478 1.3987 2.8307 2.4387 1.4372 4.8843 6.1349 5.8373 4.0863 2.1646 3.4153 3.9022 3.4415 3.4324 2.1504
C14 3.7529 4.8685 5.0742 4.2573 2.4652 2.8195 2.4298 1.4270 1.3987 2.4478 2.4387 2.8307 1.4372 4.0863 5.8373 6.1349 4.8843 3.4415 3.9022 3.4153 2.1646 2.1504 3.4324
H15 1.0846 2.1381 3.4147 3.8962 6.2860 6.8999 6.3655 5.0507 2.6919 4.6077 2.1646 3.4415 4.8843 4.0863 2.4718 4.2961 4.9808 7.0051 7.9825 7.1675 4.9257 2.4628 5.5560
H16 2.1311 1.0829 2.1682 3.3929 7.5437 8.4715 8.2607 7.0667 4.5976 5.3008 3.4153 3.9022 6.1349 5.8373 2.4718 2.4790 4.2961 7.9825 9.5178 9.1893 7.1675 4.7618 5.9177
H17 3.3929 2.1682 1.0829 2.1311 7.0667 8.2607 8.4715 7.5437 5.3008 4.5976 3.9022 3.4153 5.8373 6.1349 4.2961 2.4790 2.4718 7.1675 9.1893 9.5178 7.9825 5.9177 4.7618
H18 3.8962 3.4147 2.1381 1.0846 5.0507 6.3655 6.8999 6.2860 4.6077 2.6919 3.4415 2.1646 4.0863 4.8843 4.9808 4.2961 2.4718 4.9257 7.1675 7.9825 7.0051 5.5560 2.4628
H19 6.2860 6.8999 6.3655 5.0507 1.0846 2.1381 3.4147 3.8962 4.6077 2.6919 4.8843 4.0863 2.1646 3.4415 7.0051 7.9825 7.1675 4.9257 2.4718 4.2961 4.9808 5.5560 2.4628
H20 7.5437 8.4715 8.2607 7.0667 2.1311 1.0829 2.1682 3.3929 5.3008 4.5976 6.1349 5.8373 3.4153 3.9022 7.9825 9.5178 9.1893 7.1675 2.4718 2.4790 4.2961 5.9177 4.7618
H21 7.0667 8.2607 8.4715 7.5437 3.3929 2.1682 1.0829 2.1311 4.5976 5.3008 5.8373 6.1349 3.9022 3.4153 7.1675 9.1893 9.5178 7.9825 4.2961 2.4790 2.4718 4.7618 5.9177
H22 5.0507 6.3655 6.8999 6.2860 3.8962 3.4147 2.1381 1.0846 2.6919 4.6077 4.0863 4.8843 3.4415 2.1646 4.9257 7.1675 7.9825 7.0051 4.9808 4.2961 2.4718 2.4628 5.5560
H23 2.6975 4.0594 4.8545 4.6128 4.6128 4.8545 4.0594 2.6975 1.0861 3.8938 2.1504 3.4324 3.4324 2.1504 2.4628 4.7618 5.9177 5.5560 5.5560 5.9177 4.7618 2.4628 4.9799
H24 4.6128 4.8545 4.0594 2.6975 2.6975 4.0594 4.8545 4.6128 3.8938 1.0861 3.4324 2.1504 2.1504 3.4324 5.5560 5.9177 4.7618 2.4628 2.4628 4.7618 5.9177 5.5560 4.9799
Maximum atom distance is 9.5178Å 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 120.487 C1 C11 C9 121.881
C1 C11 C12 118.785 C2 C1 C11 120.728
C2 C3 C4 120.487 C3 C4 C12 120.728
C4 C12 C10 121.881 C4 C12 C11 118.785
C5 C6 C7 120.487 C5 C13 C10 121.881
C5 C13 C14 118.785 C6 C5 C13 120.728
C6 C7 C8 120.487 C7 C8 C14 120.728
C8 C14 C9 121.881 C8 C14 C13 118.785
C9 C11 C12 119.333 C9 C14 C13 119.333
C10 C12 C11 119.333 C10 C13 C14 119.333
C11 C9 C14 121.333 C12 C10 C13 121.333
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H16 120.341 C2 C1 H15 120.868
C2 C3 H17 119.172 C3 C2 H16 119.172
C3 C4 H18 120.868 C4 C3 H17 120.341
C5 C6 H20 120.341 C6 C5 H19 120.868
C6 C7 H21 119.172 C7 C6 H20 119.172
C7 C8 H22 120.868 C8 C7 H21 120.341
C11 C1 H15 118.404 C11 C9 H23 119.333
C12 C4 H18 118.404 C12 C10 H24 119.333
C13 C5 H19 118.404 C13 C10 H24 119.333
C14 C8 H22 118.404 C14 C9 H23 119.333

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