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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C14H10 (Anthracene)
1910171554
MP2/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0050 |
1.4084 |
2.4754 |
|
2.4762 |
1.4070 |
0.0050 |
| C2 |
-0.0050 |
0.7117 |
3.6633 |
|
3.6637 |
0.7096 |
-0.0050 |
| C3 |
0.0050 |
-0.7117 |
3.6633 |
|
3.6628 |
-0.7138 |
0.0050 |
| C4 |
-0.0050 |
-1.4084 |
2.4754 |
|
2.4746 |
-1.4098 |
-0.0050 |
| C5 |
-0.0050 |
-1.4084 |
-2.4754 |
|
-2.4762 |
-1.4070 |
-0.0050 |
| C6 |
0.0050 |
-0.7117 |
-3.6633 |
|
-3.6637 |
-0.7096 |
0.0050 |
| C7 |
-0.0050 |
0.7117 |
-3.6633 |
|
-3.6628 |
0.7138 |
-0.0050 |
| C8 |
0.0050 |
1.4084 |
-2.4754 |
|
-2.4746 |
1.4098 |
0.0050 |
| C9 |
0.0027 |
1.4056 |
0.0000 |
|
0.0008 |
1.4056 |
0.0027 |
| C10 |
-0.0027 |
-1.4056 |
0.0000 |
|
-0.0008 |
-1.4056 |
-0.0027 |
| C11 |
-0.0307 |
0.7212 |
1.2249 |
|
1.2253 |
0.7205 |
-0.0307 |
| C12 |
0.0307 |
-0.7212 |
1.2249 |
|
1.2245 |
-0.7219 |
0.0307 |
| C13 |
0.0307 |
-0.7212 |
-1.2249 |
|
-1.2253 |
-0.7205 |
0.0307 |
| C14 |
-0.0307 |
0.7212 |
-1.2249 |
|
-1.2245 |
0.7219 |
-0.0307 |
| H15 |
-0.0052 |
2.4936 |
2.4755 |
|
2.4769 |
2.4922 |
-0.0052 |
| H16 |
0.0108 |
1.2474 |
4.6050 |
|
4.6057 |
1.2448 |
0.0108 |
| H17 |
-0.0108 |
-1.2474 |
4.6050 |
|
4.6043 |
-1.2500 |
-0.0108 |
| H18 |
0.0052 |
-2.4936 |
2.4755 |
|
2.4740 |
-2.4950 |
0.0052 |
| H19 |
0.0052 |
-2.4936 |
-2.4755 |
|
-2.4769 |
-2.4922 |
0.0052 |
| H20 |
-0.0108 |
-1.2474 |
-4.6050 |
|
-4.6057 |
-1.2448 |
-0.0108 |
| H21 |
0.0108 |
1.2474 |
-4.6050 |
|
-4.6043 |
1.2500 |
0.0108 |
| H22 |
-0.0052 |
2.4936 |
-2.4755 |
|
-2.4740 |
2.4950 |
-0.0052 |
| H23 |
-0.0164 |
2.4921 |
0.0000 |
|
0.0014 |
2.4921 |
-0.0164 |
| H24 |
0.0164 |
-2.4921 |
0.0000 |
|
-0.0014 |
-2.4921 |
0.0164 |
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 |
|
1.3771 |
2.4302 |
2.8169 |
5.6961 |
6.4945 |
6.1781 |
4.9509 |
2.4754 |
3.7479 |
1.4274 |
2.4698 |
4.2695 |
3.7638 |
1.0852 |
2.1357 |
3.4042 |
3.9020 |
6.3037 |
7.5622 |
7.0823 |
5.0684 |
2.7023 |
4.6197 |
| C2 |
1.3771 |
|
1.4234 |
2.4302 |
6.4945 |
7.4635 |
7.3265 |
6.1781 |
3.7284 |
4.2311 |
2.4385 |
2.8284 |
5.0940 |
4.8882 |
2.1415 |
1.0836 |
2.1737 |
3.4183 |
6.9251 |
8.4972 |
8.2856 |
6.3921 |
4.0730 |
4.8666 |
| C3 |
2.4302 |
1.4234 |
|
1.3771 |
6.1781 |
7.3265 |
7.4635 |
6.4945 |
4.2311 |
3.7284 |
2.8284 |
2.4385 |
4.8882 |
5.0940 |
3.4183 |
2.1737 |
1.0836 |
2.1415 |
6.3921 |
8.2856 |
8.4972 |
6.9251 |
4.8666 |
4.0730 |
| C4 |
2.8169 |
2.4302 |
1.3771 |
| 4.9509 |
6.1781 |
6.4945 |
5.6961 |
3.7479 |
2.4754 |
2.4698 |
1.4274 |
3.7638 |
4.2695 |
3.9020 |
3.4042 |
2.1357 |
1.0852 |
5.0684 |
7.0823 |
7.5622 |
6.3037 |
4.6197 |
2.7023 |
| C5 |
5.6961 |
6.4945 |
6.1781 |
4.9509 |
|
1.3771 |
2.4302 |
2.8169 |
3.7479 |
2.4754 |
4.2695 |
3.7638 |
1.4274 |
2.4698 |
6.3037 |
7.5622 |
7.0823 |
5.0684 |
1.0852 |
2.1357 |
3.4042 |
3.9020 |
4.6197 |
2.7023 |
| C6 |
6.4945 |
7.4635 |
7.3265 |
6.1781 |
1.3771 |
|
1.4234 |
2.4302 |
4.2311 |
3.7284 |
5.0940 |
4.8882 |
2.4385 |
2.8284 |
6.9251 |
8.4972 |
8.2856 |
6.3921 |
2.1415 |
1.0836 |
2.1737 |
3.4183 |
4.8666 |
4.0730 |
| C7 |
6.1781 |
7.3265 |
7.4635 |
6.4945 |
2.4302 |
1.4234 |
|
1.3771 |
3.7284 |
4.2311 |
4.8882 |
5.0940 |
2.8284 |
2.4385 |
6.3921 |
8.2856 |
8.4972 |
6.9251 |
3.4183 |
2.1737 |
1.0836 |
2.1415 |
4.0730 |
4.8666 |
| C8 |
4.9509 |
6.1781 |
6.4945 |
5.6961 |
2.8169 |
2.4302 |
1.3771 |
| 2.4754 |
3.7479 |
3.7638 |
4.2695 |
2.4698 |
1.4274 |
5.0684 |
7.0823 |
7.5622 |
6.3037 |
3.9020 |
3.4042 |
2.1357 |
1.0852 |
2.7023 |
4.6197 |
| C9 |
2.4754 |
3.7284 |
4.2311 |
3.7479 |
3.7479 |
4.2311 |
3.7284 |
2.4754 |
| 2.8113 |
1.4035 |
2.4545 |
2.4545 |
1.4035 |
2.7040 |
4.6077 |
5.3146 |
4.6186 |
4.6186 |
5.3146 |
4.6077 |
2.7040 |
1.0866 |
3.8977 |
| C10 |
3.7479 |
4.2311 |
3.7284 |
2.4754 |
2.4754 |
3.7284 |
4.2311 |
3.7479 |
2.8113 |
| 2.4545 |
1.4035 |
1.4035 |
2.4545 |
4.6186 |
5.3146 |
4.6077 |
2.7040 |
2.7040 |
4.6077 |
5.3146 |
4.6186 |
3.8977 |
1.0866 |
| C11 |
1.4274 |
2.4385 |
2.8284 |
2.4698 |
4.2695 |
5.0940 |
4.8882 |
3.7638 |
1.4035 |
2.4545 |
|
1.4437 |
2.8435 |
2.4498 |
2.1693 |
3.4211 |
3.9116 |
3.4497 |
4.9019 |
6.1533 |
5.8537 |
4.1030 |
2.1533 |
3.4392 |
| C12 |
2.4698 |
2.8284 |
2.4385 |
1.4274 |
3.7638 |
4.8882 |
5.0940 |
4.2695 |
2.4545 |
1.4035 |
1.4437 |
| 2.4498 |
2.8435 |
3.4497 |
3.9116 |
3.4211 |
2.1693 |
4.1030 |
5.8537 |
6.1533 |
4.9019 |
3.4392 |
2.1533 |
| C13 |
4.2695 |
5.0940 |
4.8882 |
3.7638 |
1.4274 |
2.4385 |
2.8284 |
2.4698 |
2.4545 |
1.4035 |
2.8435 |
2.4498 |
|
1.4437 |
4.9019 |
6.1533 |
5.8537 |
4.1030 |
2.1693 |
3.4211 |
3.9116 |
3.4497 |
3.4392 |
2.1533 |
| C14 |
3.7638 |
4.8882 |
5.0940 |
4.2695 |
2.4698 |
2.8284 |
2.4385 |
1.4274 |
1.4035 |
2.4545 |
2.4498 |
2.8435 |
1.4437 |
| 4.1030 |
5.8537 |
6.1533 |
4.9019 |
3.4497 |
3.9116 |
3.4211 |
2.1693 |
2.1533 |
3.4392 |
| H15 |
1.0852 |
2.1415 |
3.4183 |
3.9020 |
6.3037 |
6.9251 |
6.3921 |
5.0684 |
2.7040 |
4.6186 |
2.1693 |
3.4497 |
4.9019 |
4.1030 |
| 2.4674 |
4.3046 |
4.9872 |
7.0273 |
8.0080 |
7.1893 |
4.9509 |
2.4755 |
5.5664 |
| H16 |
2.1357 |
1.0836 |
2.1737 |
3.4042 |
7.5622 |
8.4972 |
8.2856 |
7.0823 |
4.6077 |
5.3146 |
3.4211 |
3.9116 |
6.1533 |
5.8537 |
2.4674 |
| 2.4948 |
4.3046 |
8.0080 |
9.5419 |
9.2100 |
7.1893 |
4.7703 |
5.9321 |
| H17 |
3.4042 |
2.1737 |
1.0836 |
2.1357 |
7.0823 |
8.2856 |
8.4972 |
7.5622 |
5.3146 |
4.6077 |
3.9116 |
3.4211 |
5.8537 |
6.1533 |
4.3046 |
2.4948 |
| 2.4674 |
7.1893 |
9.2100 |
9.5419 |
8.0080 |
5.9321 |
4.7703 |
| H18 |
3.9020 |
3.4183 |
2.1415 |
1.0852 |
5.0684 |
6.3921 |
6.9251 |
6.3037 |
4.6186 |
2.7040 |
3.4497 |
2.1693 |
4.1030 |
4.9019 |
4.9872 |
4.3046 |
2.4674 |
| 4.9509 |
7.1893 |
8.0080 |
7.0273 |
5.5664 |
2.4755 |
| H19 |
6.3037 |
6.9251 |
6.3921 |
5.0684 |
1.0852 |
2.1415 |
3.4183 |
3.9020 |
4.6186 |
2.7040 |
4.9019 |
4.1030 |
2.1693 |
3.4497 |
7.0273 |
8.0080 |
7.1893 |
4.9509 |
| 2.4674 |
4.3046 |
4.9872 |
5.5664 |
2.4755 |
| H20 |
7.5622 |
8.4972 |
8.2856 |
7.0823 |
2.1357 |
1.0836 |
2.1737 |
3.4042 |
5.3146 |
4.6077 |
6.1533 |
5.8537 |
3.4211 |
3.9116 |
8.0080 |
9.5419 |
9.2100 |
7.1893 |
2.4674 |
| 2.4948 |
4.3046 |
5.9321 |
4.7703 |
| H21 |
7.0823 |
8.2856 |
8.4972 |
7.5622 |
3.4042 |
2.1737 |
1.0836 |
2.1357 |
4.6077 |
5.3146 |
5.8537 |
6.1533 |
3.9116 |
3.4211 |
7.1893 |
9.2100 |
9.5419 |
8.0080 |
4.3046 |
2.4948 |
| 2.4674 |
4.7703 |
5.9321 |
| H22 |
5.0684 |
6.3921 |
6.9251 |
6.3037 |
3.9020 |
3.4183 |
2.1415 |
1.0852 |
2.7040 |
4.6186 |
4.1030 |
4.9019 |
3.4497 |
2.1693 |
4.9509 |
7.1893 |
8.0080 |
7.0273 |
4.9872 |
4.3046 |
2.4674 |
| 2.4755 |
5.5664 |
| H23 |
2.7023 |
4.0730 |
4.8666 |
4.6197 |
4.6197 |
4.8666 |
4.0730 |
2.7023 |
1.0866 |
3.8977 |
2.1533 |
3.4392 |
3.4392 |
2.1533 |
2.4755 |
4.7703 |
5.9321 |
5.5664 |
5.5664 |
5.9321 |
4.7703 |
2.4755 |
| 4.9843 |
| H24 |
4.6197 |
4.8666 |
4.0730 |
2.7023 |
2.7023 |
4.0730 |
4.8666 |
4.6197 |
3.8977 |
1.0866 |
3.4392 |
2.1533 |
2.1533 |
3.4392 |
5.5664 |
5.9321 |
4.7703 |
2.4755 |
2.4755 |
4.7703 |
5.9321 |
5.5664 |
4.9843 |
|
Maximum atom distance is 9.5419Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.390 |
|
C1 |
C11 |
C9 |
121.954 |
|
C1 |
C11 |
C12 |
118.682 |
|
C2 |
C1 |
C11 |
120.792 |
|
C2 |
C3 |
C4 |
120.390 |
|
C3 |
C4 |
C12 |
120.792 |
|
C4 |
C12 |
C10 |
121.954 |
|
C4 |
C12 |
C11 |
118.682 |
|
C5 |
C6 |
C7 |
120.390 |
|
C5 |
C13 |
C10 |
121.954 |
|
C5 |
C13 |
C14 |
118.682 |
|
C6 |
C5 |
C13 |
120.792 |
|
C6 |
C7 |
C8 |
120.390 |
|
C7 |
C8 |
C14 |
120.792 |
|
C8 |
C14 |
C9 |
121.954 |
|
C8 |
C14 |
C13 |
118.682 |
|
C9 |
C11 |
C12 |
119.090 |
|
C9 |
C14 |
C13 |
119.090 |
|
C10 |
C12 |
C11 |
119.090 |
|
C10 |
C13 |
C14 |
119.090 |
|
C11 |
C9 |
C14 |
121.553 |
|
C12 |
C10 |
C13 |
121.553 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H16 |
119.962 |
|
C2 |
C1 |
H15 |
120.387 |
|
C2 |
C3 |
H17 |
119.621 |
|
C3 |
C2 |
H16 |
119.621 |
|
C3 |
C4 |
H18 |
120.387 |
|
C4 |
C3 |
H17 |
119.962 |
|
C5 |
C6 |
H20 |
119.962 |
|
C6 |
C5 |
H19 |
120.387 |
|
C6 |
C7 |
H21 |
119.621 |
|
C7 |
C6 |
H20 |
119.621 |
|
C7 |
C8 |
H22 |
120.387 |
|
C8 |
C7 |
H21 |
119.962 |
|
C11 |
C1 |
H15 |
118.764 |
|
C11 |
C9 |
H23 |
119.153 |
|
C12 |
C4 |
H18 |
118.764 |
|
C12 |
C10 |
H24 |
119.153 |
|
C13 |
C5 |
H19 |
118.764 |
|
C13 |
C10 |
H24 |
119.153 |
|
C14 |
C8 |
H22 |
118.764 |
|
C14 |
C9 |
H23 |
119.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.