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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.