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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 C16H10 (Pyrene)
1Ag D2H
1910171554
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H INChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7092 |
|
0.7092 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7092 |
|
-0.7092 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2194 |
1.4135 |
|
1.4135 |
1.2194 |
0.0000 |
| C4 |
0.0000 |
-1.2194 |
1.4135 |
|
1.4135 |
-1.2194 |
0.0000 |
| C5 |
0.0000 |
-1.2194 |
-1.4135 |
|
-1.4135 |
-1.2194 |
0.0000 |
| C6 |
0.0000 |
1.2194 |
-1.4135 |
|
-1.4135 |
1.2194 |
0.0000 |
| C7 |
0.0000 |
1.1965 |
2.7995 |
|
2.7995 |
1.1965 |
0.0000 |
| C8 |
0.0000 |
-1.1965 |
2.7995 |
|
2.7995 |
-1.1965 |
0.0000 |
| C9 |
0.0000 |
-1.1965 |
-2.7995 |
|
-2.7995 |
-1.1965 |
0.0000 |
| C10 |
0.0000 |
1.1965 |
-2.7995 |
|
-2.7995 |
1.1965 |
0.0000 |
| C11 |
0.0000 |
2.4458 |
0.6676 |
|
0.6676 |
2.4458 |
0.0000 |
| C12 |
0.0000 |
-2.4458 |
0.6676 |
|
0.6676 |
-2.4458 |
0.0000 |
| C13 |
0.0000 |
-2.4458 |
-0.6676 |
|
-0.6676 |
-2.4458 |
0.0000 |
| C14 |
0.0000 |
2.4458 |
-0.6676 |
|
-0.6676 |
2.4458 |
0.0000 |
| C15 |
0.0000 |
0.0000 |
3.4824 |
|
3.4824 |
0.0000 |
0.0000 |
| C16 |
0.0000 |
0.0000 |
-3.4824 |
|
-3.4824 |
0.0000 |
0.0000 |
| H17 |
0.0000 |
3.3742 |
1.2047 |
|
1.2047 |
3.3742 |
0.0000 |
| H18 |
0.0000 |
-3.3742 |
1.2047 |
|
1.2047 |
-3.3742 |
0.0000 |
| H19 |
0.0000 |
-3.3742 |
-1.2047 |
|
-1.2047 |
-3.3742 |
0.0000 |
| H20 |
0.0000 |
3.3742 |
-1.2047 |
|
-1.2047 |
3.3742 |
0.0000 |
| H21 |
0.0000 |
2.1225 |
3.3408 |
|
3.3408 |
2.1225 |
0.0000 |
| H22 |
0.0000 |
-2.1225 |
3.3408 |
|
3.3408 |
-2.1225 |
0.0000 |
| H23 |
0.0000 |
-2.1225 |
-3.3408 |
|
-3.3408 |
-2.1225 |
0.0000 |
| H24 |
0.0000 |
2.1225 |
-3.3408 |
|
-3.3408 |
2.1225 |
0.0000 |
| H25 |
0.0000 |
0.0000 |
4.5546 |
|
4.5546 |
0.0000 |
0.0000 |
| H26 |
0.0000 |
0.0000 |
-4.5546 |
|
-4.5546 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
C11 |
C12 |
C13 |
C14 |
C15 |
C16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
| C1 |
|
1.4184 |
1.4081 |
1.4081 |
2.4480 |
2.4480 |
2.4085 |
2.4085 |
3.7071 |
3.7071 |
2.4461 |
2.4461 |
2.8067 |
2.8067 |
2.7732 |
4.1916 |
3.4104 |
3.4104 |
3.8792 |
3.8792 |
3.3809 |
3.3809 |
4.5725 |
4.5725 |
3.8454 |
5.2639 |
| C2 |
1.4184 |
| 2.4480 |
2.4480 |
1.4081 |
1.4081 |
3.7071 |
3.7071 |
2.4085 |
2.4085 |
2.8067 |
2.8067 |
2.4461 |
2.4461 |
4.1916 |
2.7732 |
3.8792 |
3.8792 |
3.4104 |
3.4104 |
4.5725 |
4.5725 |
3.3809 |
3.3809 |
5.2639 |
3.8454 |
| C3 |
1.4081 |
2.4480 |
| 2.4387 |
3.7335 |
2.8269 |
1.3863 |
2.7852 |
4.8565 |
4.2131 |
1.4354 |
3.7402 |
4.2147 |
2.4156 |
2.4015 |
5.0454 |
2.1649 |
4.5983 |
5.2873 |
3.3909 |
2.1285 |
3.8579 |
5.8113 |
4.8393 |
3.3695 |
6.0914 |
| C4 |
1.4081 |
2.4480 |
2.4387 |
| 2.8269 |
3.7335 |
2.7852 |
1.3863 |
4.2131 |
4.8565 |
3.7402 |
1.4354 |
2.4156 |
4.2147 |
2.4015 |
5.0454 |
4.5983 |
2.1649 |
3.3909 |
5.2873 |
3.8579 |
2.1285 |
4.8393 |
5.8113 |
3.3695 |
6.0914 |
| C5 |
2.4480 |
1.4081 |
3.7335 |
2.8269 |
| 2.4387 |
4.8565 |
4.2131 |
1.3863 |
2.7852 |
4.2147 |
2.4156 |
1.4354 |
3.7402 |
5.0454 |
2.4015 |
5.2873 |
3.3909 |
2.1649 |
4.5983 |
5.8113 |
4.8393 |
2.1285 |
3.8579 |
6.0914 |
3.3695 |
| C6 |
2.4480 |
1.4081 |
2.8269 |
3.7335 |
2.4387 |
| 4.2131 |
4.8565 |
2.7852 |
1.3863 |
2.4156 |
4.2147 |
3.7402 |
1.4354 |
5.0454 |
2.4015 |
3.3909 |
5.2873 |
4.5983 |
2.1649 |
4.8393 |
5.8113 |
3.8579 |
2.1285 |
6.0914 |
3.3695 |
| C7 |
2.4085 |
3.7071 |
1.3863 |
2.7852 |
4.8565 |
4.2131 |
| 2.3929 |
6.0890 |
5.5991 |
2.4710 |
4.2203 |
5.0286 |
3.6854 |
1.3776 |
6.3949 |
2.6993 |
4.8409 |
6.0766 |
4.5581 |
1.0727 |
3.3629 |
6.9800 |
6.2098 |
2.1241 |
7.4509 |
| C8 |
2.4085 |
3.7071 |
2.7852 |
1.3863 |
4.2131 |
4.8565 |
2.3929 |
| 5.5991 |
6.0890 |
4.2203 |
2.4710 |
3.6854 |
5.0286 |
1.3776 |
6.3949 |
4.8409 |
2.6993 |
4.5581 |
6.0766 |
3.3629 |
1.0727 |
6.2098 |
6.9800 |
2.1241 |
7.4509 |
| C9 |
3.7071 |
2.4085 |
4.8565 |
4.2131 |
1.3863 |
2.7852 |
6.0890 |
5.5991 |
| 2.3929 |
5.0286 |
3.6854 |
2.4710 |
4.2203 |
6.3949 |
1.3776 |
6.0766 |
4.5581 |
2.6993 |
4.8409 |
6.9800 |
6.2098 |
1.0727 |
3.3629 |
7.4509 |
2.1241 |
| C10 |
3.7071 |
2.4085 |
4.2131 |
4.8565 |
2.7852 |
1.3863 |
5.5991 |
6.0890 |
2.3929 |
| 3.6854 |
5.0286 |
4.2203 |
2.4710 |
6.3949 |
1.3776 |
4.5581 |
6.0766 |
4.8409 |
2.6993 |
6.2098 |
6.9800 |
3.3629 |
1.0727 |
7.4509 |
2.1241 |
| C11 |
2.4461 |
2.8067 |
1.4354 |
3.7402 |
4.2147 |
2.4156 |
2.4710 |
4.2203 |
5.0286 |
3.6854 |
| 4.8915 |
5.0705 |
1.3353 |
3.7289 |
4.8171 |
1.0726 |
5.8447 |
6.1137 |
2.0898 |
2.6927 |
5.2930 |
6.0776 |
4.0215 |
4.5925 |
5.7666 |
| C12 |
2.4461 |
2.8067 |
3.7402 |
1.4354 |
2.4156 |
4.2147 |
4.2203 |
2.4710 |
3.6854 |
5.0286 |
4.8915 |
|
1.3353 |
5.0705 |
3.7289 |
4.8171 |
5.8447 |
1.0726 |
2.0898 |
6.1137 |
5.2930 |
2.6927 |
4.0215 |
6.0776 |
4.5925 |
5.7666 |
| C13 |
2.8067 |
2.4461 |
4.2147 |
2.4156 |
1.4354 |
3.7402 |
5.0286 |
3.6854 |
2.4710 |
4.2203 |
5.0705 |
1.3353 |
| 4.8915 |
4.8171 |
3.7289 |
6.1137 |
2.0898 |
1.0726 |
5.8447 |
6.0776 |
4.0215 |
2.6927 |
5.2930 |
5.7666 |
4.5925 |
| C14 |
2.8067 |
2.4461 |
2.4156 |
4.2147 |
3.7402 |
1.4354 |
3.6854 |
5.0286 |
4.2203 |
2.4710 |
1.3353 |
5.0705 |
4.8915 |
| 4.8171 |
3.7289 |
2.0898 |
6.1137 |
5.8447 |
1.0726 |
4.0215 |
6.0776 |
5.2930 |
2.6927 |
5.7666 |
4.5925 |
| C15 |
2.7732 |
4.1916 |
2.4015 |
2.4015 |
5.0454 |
5.0454 |
1.3776 |
1.3776 |
6.3949 |
6.3949 |
3.7289 |
3.7289 |
4.8171 |
4.8171 |
| 6.9648 |
4.0710 |
4.0710 |
5.7753 |
5.7753 |
2.1273 |
2.1273 |
7.1458 |
7.1458 |
1.0722 |
8.0371 |
| C16 |
4.1916 |
2.7732 |
5.0454 |
5.0454 |
2.4015 |
2.4015 |
6.3949 |
6.3949 |
1.3776 |
1.3776 |
4.8171 |
4.8171 |
3.7289 |
3.7289 |
6.9648 |
| 5.7753 |
5.7753 |
4.0710 |
4.0710 |
7.1458 |
7.1458 |
2.1273 |
2.1273 |
8.0371 |
1.0722 |
| H17 |
3.4104 |
3.8792 |
2.1649 |
4.5983 |
5.2873 |
3.3909 |
2.6993 |
4.8409 |
6.0766 |
4.5581 |
1.0726 |
5.8447 |
6.1137 |
2.0898 |
4.0710 |
5.7753 |
| 6.7484 |
7.1656 |
2.4093 |
2.4759 |
5.8972 |
7.1327 |
4.7147 |
4.7547 |
6.6749 |
| H18 |
3.4104 |
3.8792 |
4.5983 |
2.1649 |
3.3909 |
5.2873 |
4.8409 |
2.6993 |
4.5581 |
6.0766 |
5.8447 |
1.0726 |
2.0898 |
6.1137 |
4.0710 |
5.7753 |
6.7484 |
| 2.4093 |
7.1656 |
5.8972 |
2.4759 |
4.7147 |
7.1327 |
4.7547 |
6.6749 |
| H19 |
3.8792 |
3.4104 |
5.2873 |
3.3909 |
2.1649 |
4.5983 |
6.0766 |
4.5581 |
2.6993 |
4.8409 |
6.1137 |
2.0898 |
1.0726 |
5.8447 |
5.7753 |
4.0710 |
7.1656 |
2.4093 |
| 6.7484 |
7.1327 |
4.7147 |
2.4759 |
5.8972 |
6.6749 |
4.7547 |
| H20 |
3.8792 |
3.4104 |
3.3909 |
5.2873 |
4.5983 |
2.1649 |
4.5581 |
6.0766 |
4.8409 |
2.6993 |
2.0898 |
6.1137 |
5.8447 |
1.0726 |
5.7753 |
4.0710 |
2.4093 |
7.1656 |
6.7484 |
| 4.7147 |
7.1327 |
5.8972 |
2.4759 |
6.6749 |
4.7547 |
| H21 |
3.3809 |
4.5725 |
2.1285 |
3.8579 |
5.8113 |
4.8393 |
1.0727 |
3.3629 |
6.9800 |
6.2098 |
2.6927 |
5.2930 |
6.0776 |
4.0215 |
2.1273 |
7.1458 |
2.4759 |
5.8972 |
7.1327 |
4.7147 |
| 4.2451 |
7.9161 |
6.6817 |
2.4451 |
8.1758 |
| H22 |
3.3809 |
4.5725 |
3.8579 |
2.1285 |
4.8393 |
5.8113 |
3.3629 |
1.0727 |
6.2098 |
6.9800 |
5.2930 |
2.6927 |
4.0215 |
6.0776 |
2.1273 |
7.1458 |
5.8972 |
2.4759 |
4.7147 |
7.1327 |
4.2451 |
| 6.6817 |
7.9161 |
2.4451 |
8.1758 |
| H23 |
4.5725 |
3.3809 |
5.8113 |
4.8393 |
2.1285 |
3.8579 |
6.9800 |
6.2098 |
1.0727 |
3.3629 |
6.0776 |
4.0215 |
2.6927 |
5.2930 |
7.1458 |
2.1273 |
7.1327 |
4.7147 |
2.4759 |
5.8972 |
7.9161 |
6.6817 |
| 4.2451 |
8.1758 |
2.4451 |
| H24 |
4.5725 |
3.3809 |
4.8393 |
5.8113 |
3.8579 |
2.1285 |
6.2098 |
6.9800 |
3.3629 |
1.0727 |
4.0215 |
6.0776 |
5.2930 |
2.6927 |
7.1458 |
2.1273 |
4.7147 |
7.1327 |
5.8972 |
2.4759 |
6.6817 |
7.9161 |
4.2451 |
| 8.1758 |
2.4451 |
| H25 |
3.8454 |
5.2639 |
3.3695 |
3.3695 |
6.0914 |
6.0914 |
2.1241 |
2.1241 |
7.4509 |
7.4509 |
4.5925 |
4.5925 |
5.7666 |
5.7666 |
1.0722 |
8.0371 |
4.7547 |
4.7547 |
6.6749 |
6.6749 |
2.4451 |
2.4451 |
8.1758 |
8.1758 |
| 9.1093 |
| H26 |
5.2639 |
3.8454 |
6.0914 |
6.0914 |
3.3695 |
3.3695 |
7.4509 |
7.4509 |
2.1241 |
2.1241 |
5.7666 |
5.7666 |
4.5925 |
4.5925 |
8.0371 |
1.0722 |
6.6749 |
6.6749 |
4.7547 |
4.7547 |
8.1758 |
8.1758 |
2.4451 |
2.4451 |
9.1093 |
|
Maximum atom distance is 9.1093Å
between atoms H25 and H26.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.009 |
|
C1 |
C2 |
C6 |
120.009 |
|
C1 |
C3 |
C7 |
119.063 |
|
C1 |
C3 |
C11 |
118.685 |
|
C1 |
C4 |
C8 |
119.063 |
|
C1 |
C4 |
C12 |
118.685 |
|
C2 |
C1 |
C3 |
120.009 |
|
C2 |
C1 |
C4 |
120.009 |
|
C2 |
C5 |
C9 |
119.063 |
|
C2 |
C5 |
C13 |
118.685 |
|
C2 |
C6 |
C10 |
119.063 |
|
C2 |
C6 |
C14 |
118.685 |
|
C3 |
C1 |
C4 |
119.982 |
|
C3 |
C7 |
C15 |
120.661 |
|
C3 |
C11 |
C14 |
121.306 |
|
C4 |
C8 |
C15 |
120.661 |
|
C4 |
C12 |
C13 |
121.306 |
|
C5 |
C2 |
C6 |
119.982 |
|
C5 |
C9 |
C16 |
120.661 |
|
C5 |
C13 |
C12 |
121.306 |
|
C6 |
C10 |
C16 |
120.661 |
|
C6 |
C14 |
C11 |
121.306 |
|
C7 |
C3 |
C11 |
122.252 |
|
C7 |
C15 |
C8 |
120.570 |
|
C8 |
C4 |
C12 |
122.252 |
|
C9 |
C5 |
C13 |
122.252 |
|
C9 |
C16 |
C10 |
120.570 |
|
C10 |
C6 |
C14 |
122.252 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
H21 |
119.360 |
|
C3 |
C11 |
H17 |
118.648 |
|
C4 |
C8 |
H22 |
119.360 |
|
C4 |
C12 |
H18 |
118.648 |
|
C5 |
C9 |
H23 |
119.360 |
|
C5 |
C13 |
H19 |
118.648 |
|
C6 |
C10 |
H24 |
119.360 |
|
C6 |
C14 |
H20 |
118.648 |
|
C7 |
C15 |
H25 |
119.715 |
|
C8 |
C15 |
H25 |
119.715 |
|
C9 |
C16 |
H26 |
119.715 |
|
C10 |
C16 |
H26 |
119.715 |
|
C11 |
C14 |
H20 |
120.046 |
|
C12 |
C13 |
H19 |
120.046 |
|
C13 |
C12 |
H18 |
120.046 |
|
C14 |
C11 |
H17 |
120.046 |
|
C15 |
C7 |
H21 |
119.979 |
|
C15 |
C8 |
H22 |
119.979 |
|
C16 |
C9 |
H23 |
119.979 |
|
C16 |
C10 |
H24 |
119.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.