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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/3-21G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7152 |
|
0.7152 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7152 |
|
-0.7152 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2208 |
1.4209 |
|
1.4209 |
1.2208 |
0.0000 |
| C4 |
0.0000 |
-1.2208 |
1.4209 |
|
1.4209 |
-1.2208 |
0.0000 |
| C5 |
0.0000 |
-1.2208 |
-1.4209 |
|
-1.4209 |
-1.2208 |
0.0000 |
| C6 |
0.0000 |
1.2208 |
-1.4209 |
|
-1.4209 |
1.2208 |
0.0000 |
| C7 |
0.0000 |
1.2004 |
2.8103 |
|
2.8103 |
1.2004 |
0.0000 |
| C8 |
0.0000 |
-1.2004 |
2.8103 |
|
2.8103 |
-1.2004 |
0.0000 |
| C9 |
0.0000 |
-1.2004 |
-2.8103 |
|
-2.8103 |
-1.2004 |
0.0000 |
| C10 |
0.0000 |
1.2004 |
-2.8103 |
|
-2.8103 |
1.2004 |
0.0000 |
| C11 |
0.0000 |
2.4545 |
0.6688 |
|
0.6688 |
2.4545 |
0.0000 |
| C12 |
0.0000 |
-2.4545 |
0.6688 |
|
0.6688 |
-2.4545 |
0.0000 |
| C13 |
0.0000 |
-2.4545 |
-0.6688 |
|
-0.6688 |
-2.4545 |
0.0000 |
| C14 |
0.0000 |
2.4545 |
-0.6688 |
|
-0.6688 |
2.4545 |
0.0000 |
| C15 |
0.0000 |
0.0000 |
3.4956 |
|
3.4956 |
0.0000 |
0.0000 |
| C16 |
0.0000 |
0.0000 |
-3.4956 |
|
-3.4956 |
0.0000 |
0.0000 |
| H17 |
0.0000 |
3.3772 |
1.2157 |
|
1.2157 |
3.3772 |
0.0000 |
| H18 |
0.0000 |
-3.3772 |
1.2157 |
|
1.2157 |
-3.3772 |
0.0000 |
| H19 |
0.0000 |
-3.3772 |
-1.2157 |
|
-1.2157 |
-3.3772 |
0.0000 |
| H20 |
0.0000 |
3.3772 |
-1.2157 |
|
-1.2157 |
3.3772 |
0.0000 |
| H21 |
0.0000 |
2.1273 |
3.3501 |
|
3.3501 |
2.1273 |
0.0000 |
| H22 |
0.0000 |
-2.1273 |
3.3501 |
|
3.3501 |
-2.1273 |
0.0000 |
| H23 |
0.0000 |
-2.1273 |
-3.3501 |
|
-3.3501 |
-2.1273 |
0.0000 |
| H24 |
0.0000 |
2.1273 |
-3.3501 |
|
-3.3501 |
2.1273 |
0.0000 |
| H25 |
0.0000 |
0.0000 |
4.5673 |
|
4.5673 |
0.0000 |
0.0000 |
| H26 |
0.0000 |
0.0000 |
-4.5673 |
|
-4.5673 |
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 |
|
1.4303 |
1.4101 |
1.4101 |
2.4603 |
2.4603 |
2.4147 |
2.4147 |
3.7242 |
3.7242 |
2.4549 |
2.4549 |
2.8178 |
2.8178 |
2.7804 |
4.2107 |
3.4141 |
3.4141 |
3.8903 |
3.8903 |
3.3865 |
3.3865 |
4.5882 |
4.5882 |
3.8522 |
5.2825 |
| C2 |
1.4303 |
| 2.4603 |
2.4603 |
1.4101 |
1.4101 |
3.7242 |
3.7242 |
2.4147 |
2.4147 |
2.8178 |
2.8178 |
2.4549 |
2.4549 |
4.2107 |
2.7804 |
3.8903 |
3.8903 |
3.4141 |
3.4141 |
4.5882 |
4.5882 |
3.3865 |
3.3865 |
5.2825 |
3.8522 |
| C3 |
1.4101 |
2.4603 |
| 2.4416 |
3.7466 |
2.8418 |
1.3896 |
2.7915 |
4.8750 |
4.2313 |
1.4448 |
3.7514 |
4.2278 |
2.4267 |
2.4072 |
5.0657 |
2.1662 |
4.6026 |
5.3004 |
3.4062 |
2.1316 |
3.8641 |
5.8285 |
4.8564 |
3.3750 |
6.1114 |
| C4 |
1.4101 |
2.4603 |
2.4416 |
| 2.8418 |
3.7466 |
2.7915 |
1.3896 |
4.2313 |
4.8750 |
3.7514 |
1.4448 |
2.4267 |
4.2278 |
2.4072 |
5.0657 |
4.6026 |
2.1662 |
3.4062 |
5.3004 |
3.8641 |
2.1316 |
4.8564 |
5.8285 |
3.3750 |
6.1114 |
| C5 |
2.4603 |
1.4101 |
3.7466 |
2.8418 |
| 2.4416 |
4.8750 |
4.2313 |
1.3896 |
2.7915 |
4.2278 |
2.4267 |
1.4448 |
3.7514 |
5.0657 |
2.4072 |
5.3004 |
3.4062 |
2.1662 |
4.6026 |
5.8285 |
4.8564 |
2.1316 |
3.8641 |
6.1114 |
3.3750 |
| C6 |
2.4603 |
1.4101 |
2.8418 |
3.7466 |
2.4416 |
| 4.2313 |
4.8750 |
2.7915 |
1.3896 |
2.4267 |
4.2278 |
3.7514 |
1.4448 |
5.0657 |
2.4072 |
3.4062 |
5.3004 |
4.6026 |
2.1662 |
4.8564 |
5.8285 |
3.8641 |
2.1316 |
6.1114 |
3.3750 |
| C7 |
2.4147 |
3.7242 |
1.3896 |
2.7915 |
4.8750 |
4.2313 |
| 2.4008 |
6.1119 |
5.6206 |
2.4817 |
4.2360 |
5.0460 |
3.6983 |
1.3822 |
6.4191 |
2.6984 |
4.8474 |
6.0962 |
4.5769 |
1.0726 |
3.3711 |
7.0017 |
6.2298 |
2.1279 |
7.4747 |
| C8 |
2.4147 |
3.7242 |
2.7915 |
1.3896 |
4.2313 |
4.8750 |
2.4008 |
| 5.6206 |
6.1119 |
4.2360 |
2.4817 |
3.6983 |
5.0460 |
1.3822 |
6.4191 |
4.8474 |
2.6984 |
4.5769 |
6.0962 |
3.3711 |
1.0726 |
6.2298 |
7.0017 |
2.1279 |
7.4747 |
| C9 |
3.7242 |
2.4147 |
4.8750 |
4.2313 |
1.3896 |
2.7915 |
6.1119 |
5.6206 |
| 2.4008 |
5.0460 |
3.6983 |
2.4817 |
4.2360 |
6.4191 |
1.3822 |
6.0962 |
4.5769 |
2.6984 |
4.8474 |
7.0017 |
6.2298 |
1.0726 |
3.3711 |
7.4747 |
2.1279 |
| C10 |
3.7242 |
2.4147 |
4.2313 |
4.8750 |
2.7915 |
1.3896 |
5.6206 |
6.1119 |
2.4008 |
| 3.6983 |
5.0460 |
4.2360 |
2.4817 |
6.4191 |
1.3822 |
4.5769 |
6.0962 |
4.8474 |
2.6984 |
6.2298 |
7.0017 |
3.3711 |
1.0726 |
7.4747 |
2.1279 |
| C11 |
2.4549 |
2.8178 |
1.4448 |
3.7514 |
4.2278 |
2.4267 |
2.4817 |
4.2360 |
5.0460 |
3.6983 |
| 4.9089 |
5.0879 |
1.3377 |
3.7436 |
4.8339 |
1.0727 |
5.8573 |
6.1286 |
2.0983 |
2.7012 |
5.3086 |
6.0946 |
4.0322 |
4.6068 |
5.7829 |
| C12 |
2.4549 |
2.8178 |
3.7514 |
1.4448 |
2.4267 |
4.2278 |
4.2360 |
2.4817 |
3.6983 |
5.0460 |
4.9089 |
|
1.3377 |
5.0879 |
3.7436 |
4.8339 |
5.8573 |
1.0727 |
2.0983 |
6.1286 |
5.3086 |
2.7012 |
4.0322 |
6.0946 |
4.6068 |
5.7829 |
| C13 |
2.8178 |
2.4549 |
4.2278 |
2.4267 |
1.4448 |
3.7514 |
5.0460 |
3.6983 |
2.4817 |
4.2360 |
5.0879 |
1.3377 |
| 4.9089 |
4.8339 |
3.7436 |
6.1286 |
2.0983 |
1.0727 |
5.8573 |
6.0946 |
4.0322 |
2.7012 |
5.3086 |
5.7829 |
4.6068 |
| C14 |
2.8178 |
2.4549 |
2.4267 |
4.2278 |
3.7514 |
1.4448 |
3.6983 |
5.0460 |
4.2360 |
2.4817 |
1.3377 |
5.0879 |
4.9089 |
| 4.8339 |
3.7436 |
2.0983 |
6.1286 |
5.8573 |
1.0727 |
4.0322 |
6.0946 |
5.3086 |
2.7012 |
5.7829 |
4.6068 |
| C15 |
2.7804 |
4.2107 |
2.4072 |
2.4072 |
5.0657 |
5.0657 |
1.3822 |
1.3822 |
6.4191 |
6.4191 |
3.7436 |
3.7436 |
4.8339 |
4.8339 |
| 6.9911 |
4.0747 |
4.0747 |
5.7967 |
5.7967 |
2.1322 |
2.1322 |
7.1686 |
7.1686 |
1.0718 |
8.0629 |
| C16 |
4.2107 |
2.7804 |
5.0657 |
5.0657 |
2.4072 |
2.4072 |
6.4191 |
6.4191 |
1.3822 |
1.3822 |
4.8339 |
4.8339 |
3.7436 |
3.7436 |
6.9911 |
| 5.7967 |
5.7967 |
4.0747 |
4.0747 |
7.1686 |
7.1686 |
2.1322 |
2.1322 |
8.0629 |
1.0718 |
| H17 |
3.4141 |
3.8903 |
2.1662 |
4.6026 |
5.3004 |
3.4062 |
2.6984 |
4.8474 |
6.0962 |
4.5769 |
1.0727 |
5.8573 |
6.1286 |
2.0983 |
4.0747 |
5.7967 |
| 6.7545 |
7.1788 |
2.4314 |
2.4735 |
5.9038 |
7.1517 |
4.7338 |
4.7581 |
6.6970 |
| H18 |
3.4141 |
3.8903 |
4.6026 |
2.1662 |
3.4062 |
5.3004 |
4.8474 |
2.6984 |
4.5769 |
6.0962 |
5.8573 |
1.0727 |
2.0983 |
6.1286 |
4.0747 |
5.7967 |
6.7545 |
| 2.4314 |
7.1788 |
5.9038 |
2.4735 |
4.7338 |
7.1517 |
4.7581 |
6.6970 |
| H19 |
3.8903 |
3.4141 |
5.3004 |
3.4062 |
2.1662 |
4.6026 |
6.0962 |
4.5769 |
2.6984 |
4.8474 |
6.1286 |
2.0983 |
1.0727 |
5.8573 |
5.7967 |
4.0747 |
7.1788 |
2.4314 |
| 6.7545 |
7.1517 |
4.7338 |
2.4735 |
5.9038 |
6.6970 |
4.7581 |
| H20 |
3.8903 |
3.4141 |
3.4062 |
5.3004 |
4.6026 |
2.1662 |
4.5769 |
6.0962 |
4.8474 |
2.6984 |
2.0983 |
6.1286 |
5.8573 |
1.0727 |
5.7967 |
4.0747 |
2.4314 |
7.1788 |
6.7545 |
| 4.7338 |
7.1517 |
5.9038 |
2.4735 |
6.6970 |
4.7581 |
| H21 |
3.3865 |
4.5882 |
2.1316 |
3.8641 |
5.8285 |
4.8564 |
1.0726 |
3.3711 |
7.0017 |
6.2298 |
2.7012 |
5.3086 |
6.0946 |
4.0322 |
2.1322 |
7.1686 |
2.4735 |
5.9038 |
7.1517 |
4.7338 |
| 4.2545 |
7.9369 |
6.7002 |
2.4509 |
8.1983 |
| H22 |
3.3865 |
4.5882 |
3.8641 |
2.1316 |
4.8564 |
5.8285 |
3.3711 |
1.0726 |
6.2298 |
7.0017 |
5.3086 |
2.7012 |
4.0322 |
6.0946 |
2.1322 |
7.1686 |
5.9038 |
2.4735 |
4.7338 |
7.1517 |
4.2545 |
| 6.7002 |
7.9369 |
2.4509 |
8.1983 |
| H23 |
4.5882 |
3.3865 |
5.8285 |
4.8564 |
2.1316 |
3.8641 |
7.0017 |
6.2298 |
1.0726 |
3.3711 |
6.0946 |
4.0322 |
2.7012 |
5.3086 |
7.1686 |
2.1322 |
7.1517 |
4.7338 |
2.4735 |
5.9038 |
7.9369 |
6.7002 |
| 4.2545 |
8.1983 |
2.4509 |
| H24 |
4.5882 |
3.3865 |
4.8564 |
5.8285 |
3.8641 |
2.1316 |
6.2298 |
7.0017 |
3.3711 |
1.0726 |
4.0322 |
6.0946 |
5.3086 |
2.7012 |
7.1686 |
2.1322 |
4.7338 |
7.1517 |
5.9038 |
2.4735 |
6.7002 |
7.9369 |
4.2545 |
| 8.1983 |
2.4509 |
| H25 |
3.8522 |
5.2825 |
3.3750 |
3.3750 |
6.1114 |
6.1114 |
2.1279 |
2.1279 |
7.4747 |
7.4747 |
4.6068 |
4.6068 |
5.7829 |
5.7829 |
1.0718 |
8.0629 |
4.7581 |
4.7581 |
6.6970 |
6.6970 |
2.4509 |
2.4509 |
8.1983 |
8.1983 |
| 9.1347 |
| H26 |
5.2825 |
3.8522 |
6.1114 |
6.1114 |
3.3750 |
3.3750 |
7.4747 |
7.4747 |
2.1279 |
2.1279 |
5.7829 |
5.7829 |
4.6068 |
4.6068 |
8.0629 |
1.0718 |
6.6970 |
6.6970 |
4.7581 |
4.7581 |
8.1983 |
8.1983 |
2.4509 |
2.4509 |
9.1347 |
|
Maximum atom distance is 9.1347Å
between atoms H25 and H26.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.031 |
|
C1 |
C2 |
C6 |
120.031 |
|
C1 |
C3 |
C7 |
119.189 |
|
C1 |
C3 |
C11 |
118.601 |
|
C1 |
C4 |
C8 |
119.189 |
|
C1 |
C4 |
C12 |
118.601 |
|
C2 |
C1 |
C3 |
120.031 |
|
C2 |
C1 |
C4 |
120.031 |
|
C2 |
C5 |
C9 |
119.189 |
|
C2 |
C5 |
C13 |
118.601 |
|
C2 |
C6 |
C10 |
119.189 |
|
C2 |
C6 |
C14 |
118.601 |
|
C3 |
C1 |
C4 |
119.937 |
|
C3 |
C7 |
C15 |
120.562 |
|
C3 |
C11 |
C14 |
121.367 |
|
C4 |
C8 |
C15 |
120.562 |
|
C4 |
C12 |
C13 |
121.367 |
|
C5 |
C2 |
C6 |
119.937 |
|
C5 |
C9 |
C16 |
120.562 |
|
C5 |
C13 |
C12 |
121.367 |
|
C6 |
C10 |
C16 |
120.562 |
|
C6 |
C14 |
C11 |
121.367 |
|
C7 |
C3 |
C11 |
122.209 |
|
C7 |
C15 |
C8 |
120.560 |
|
C8 |
C4 |
C12 |
122.209 |
|
C9 |
C5 |
C13 |
122.209 |
|
C9 |
C16 |
C10 |
120.560 |
|
C10 |
C6 |
C14 |
122.209 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
H21 |
119.374 |
|
C3 |
C11 |
H17 |
117.980 |
|
C4 |
C8 |
H22 |
119.374 |
|
C4 |
C12 |
H18 |
117.980 |
|
C5 |
C9 |
H23 |
119.374 |
|
C5 |
C13 |
H19 |
117.980 |
|
C6 |
C10 |
H24 |
119.374 |
|
C6 |
C14 |
H20 |
117.980 |
|
C7 |
C15 |
H25 |
119.720 |
|
C8 |
C15 |
H25 |
119.720 |
|
C9 |
C16 |
H26 |
119.720 |
|
C10 |
C16 |
H26 |
119.720 |
|
C11 |
C14 |
H20 |
120.653 |
|
C12 |
C13 |
H19 |
120.653 |
|
C13 |
C12 |
H18 |
120.653 |
|
C14 |
C11 |
H17 |
120.653 |
|
C15 |
C7 |
H21 |
120.064 |
|
C15 |
C8 |
H22 |
120.064 |
|
C16 |
C9 |
H23 |
120.064 |
|
C16 |
C10 |
H24 |
120.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.