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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)
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.
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.