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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
PBEPBE/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7154 |
|
0.7154 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7154 |
|
-0.7154 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2436 |
1.4357 |
|
1.4357 |
1.2436 |
0.0000 |
| C4 |
0.0000 |
-1.2436 |
1.4357 |
|
1.4357 |
-1.2436 |
0.0000 |
| C5 |
0.0000 |
-1.2436 |
-1.4357 |
|
-1.4357 |
-1.2436 |
0.0000 |
| C6 |
0.0000 |
1.2436 |
-1.4357 |
|
-1.4357 |
1.2436 |
0.0000 |
| C7 |
0.0000 |
1.2173 |
2.8486 |
|
2.8486 |
1.2173 |
0.0000 |
| C8 |
0.0000 |
-1.2173 |
2.8486 |
|
2.8486 |
-1.2173 |
0.0000 |
| C9 |
0.0000 |
-1.2173 |
-2.8486 |
|
-2.8486 |
-1.2173 |
0.0000 |
| C10 |
0.0000 |
1.2173 |
-2.8486 |
|
-2.8486 |
1.2173 |
0.0000 |
| C11 |
0.0000 |
2.4736 |
0.6868 |
|
0.6868 |
2.4736 |
0.0000 |
| C12 |
0.0000 |
-2.4736 |
0.6868 |
|
0.6868 |
-2.4736 |
0.0000 |
| C13 |
0.0000 |
-2.4736 |
-0.6868 |
|
-0.6868 |
-2.4736 |
0.0000 |
| C14 |
0.0000 |
2.4736 |
-0.6868 |
|
-0.6868 |
2.4736 |
0.0000 |
| C15 |
0.0000 |
0.0000 |
3.5434 |
|
3.5434 |
0.0000 |
0.0000 |
| C16 |
0.0000 |
0.0000 |
-3.5434 |
|
-3.5434 |
0.0000 |
0.0000 |
| H17 |
0.0000 |
3.4234 |
1.2431 |
|
1.2431 |
3.4234 |
0.0000 |
| H18 |
0.0000 |
-3.4234 |
1.2431 |
|
1.2431 |
-3.4234 |
0.0000 |
| H19 |
0.0000 |
-3.4234 |
-1.2431 |
|
-1.2431 |
-3.4234 |
0.0000 |
| H20 |
0.0000 |
3.4234 |
-1.2431 |
|
-1.2431 |
3.4234 |
0.0000 |
| H21 |
0.0000 |
2.1696 |
3.4002 |
|
3.4002 |
2.1696 |
0.0000 |
| H22 |
0.0000 |
-2.1696 |
3.4002 |
|
3.4002 |
-2.1696 |
0.0000 |
| H23 |
0.0000 |
-2.1696 |
-3.4002 |
|
-3.4002 |
-2.1696 |
0.0000 |
| H24 |
0.0000 |
2.1696 |
-3.4002 |
|
-3.4002 |
2.1696 |
0.0000 |
| H25 |
0.0000 |
0.0000 |
4.6433 |
|
4.6433 |
0.0000 |
0.0000 |
| H26 |
0.0000 |
0.0000 |
-4.6433 |
|
-4.6433 |
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 |
|
1.4308 |
1.4371 |
1.4371 |
2.4847 |
2.4847 |
2.4561 |
2.4561 |
3.7661 |
3.7661 |
2.4737 |
2.4737 |
2.8434 |
2.8434 |
2.8280 |
4.2588 |
3.4638 |
3.4638 |
3.9440 |
3.9440 |
3.4519 |
3.4519 |
4.6525 |
4.6525 |
3.9279 |
5.3587 |
| C2 |
1.4308 |
| 2.4847 |
2.4847 |
1.4371 |
1.4371 |
3.7661 |
3.7661 |
2.4561 |
2.4561 |
2.8434 |
2.8434 |
2.4737 |
2.4737 |
4.2588 |
2.8280 |
3.9440 |
3.9440 |
3.4638 |
3.4638 |
4.6525 |
4.6525 |
3.4519 |
3.4519 |
5.3587 |
3.9279 |
| C3 |
1.4371 |
2.4847 |
| 2.4871 |
3.7988 |
2.8714 |
1.4132 |
2.8376 |
4.9407 |
4.2844 |
1.4400 |
3.7918 |
4.2804 |
2.4531 |
2.4473 |
5.1321 |
2.1883 |
4.6710 |
5.3811 |
3.4536 |
2.1719 |
3.9382 |
5.9191 |
4.9238 |
3.4402 |
6.2049 |
| C4 |
1.4371 |
2.4847 |
2.4871 |
| 2.8714 |
3.7988 |
2.8376 |
1.4132 |
4.2844 |
4.9407 |
3.7918 |
1.4400 |
2.4531 |
4.2804 |
2.4473 |
5.1321 |
4.6710 |
2.1883 |
3.4536 |
5.3811 |
3.9382 |
2.1719 |
4.9238 |
5.9191 |
3.4402 |
6.2049 |
| C5 |
2.4847 |
1.4371 |
3.7988 |
2.8714 |
| 2.4871 |
4.9407 |
4.2844 |
1.4132 |
2.8376 |
4.2804 |
2.4531 |
1.4400 |
3.7918 |
5.1321 |
2.4473 |
5.3811 |
3.4536 |
2.1883 |
4.6710 |
5.9191 |
4.9238 |
2.1719 |
3.9382 |
6.2049 |
3.4402 |
| C6 |
2.4847 |
1.4371 |
2.8714 |
3.7988 |
2.4871 |
| 4.2844 |
4.9407 |
2.8376 |
1.4132 |
2.4531 |
4.2804 |
3.7918 |
1.4400 |
5.1321 |
2.4473 |
3.4536 |
5.3811 |
4.6710 |
2.1883 |
4.9238 |
5.9191 |
3.9382 |
2.1719 |
6.2049 |
3.4402 |
| C7 |
2.4561 |
3.7661 |
1.4132 |
2.8376 |
4.9407 |
4.2844 |
| 2.4345 |
6.1956 |
5.6972 |
2.5003 |
4.2773 |
5.1109 |
3.7520 |
1.4016 |
6.5069 |
2.7285 |
4.9106 |
6.1869 |
4.6485 |
1.1006 |
3.4315 |
7.1077 |
6.3210 |
2.1686 |
7.5902 |
| C8 |
2.4561 |
3.7661 |
2.8376 |
1.4132 |
4.2844 |
4.9407 |
2.4345 |
| 5.6972 |
6.1956 |
4.2773 |
2.5003 |
3.7520 |
5.1109 |
1.4016 |
6.5069 |
4.9106 |
2.7285 |
4.6485 |
6.1869 |
3.4315 |
1.1006 |
6.3210 |
7.1077 |
2.1686 |
7.5902 |
| C9 |
3.7661 |
2.4561 |
4.9407 |
4.2844 |
1.4132 |
2.8376 |
6.1956 |
5.6972 |
| 2.4345 |
5.1109 |
3.7520 |
2.5003 |
4.2773 |
6.5069 |
1.4016 |
6.1869 |
4.6485 |
2.7285 |
4.9106 |
7.1077 |
6.3210 |
1.1006 |
3.4315 |
7.5902 |
2.1686 |
| C10 |
3.7661 |
2.4561 |
4.2844 |
4.9407 |
2.8376 |
1.4132 |
5.6972 |
6.1956 |
2.4345 |
| 3.7520 |
5.1109 |
4.2773 |
2.5003 |
6.5069 |
1.4016 |
4.6485 |
6.1869 |
4.9106 |
2.7285 |
6.3210 |
7.1077 |
3.4315 |
1.1006 |
7.5902 |
2.1686 |
| C11 |
2.4737 |
2.8434 |
1.4400 |
3.7918 |
4.2804 |
2.4531 |
2.5003 |
4.2773 |
5.1109 |
3.7520 |
| 4.9471 |
5.1343 |
1.3736 |
3.7787 |
4.9004 |
1.1007 |
5.9232 |
6.2047 |
2.1510 |
2.7304 |
5.3779 |
6.1857 |
4.0983 |
4.6661 |
5.8761 |
| C12 |
2.4737 |
2.8434 |
3.7918 |
1.4400 |
2.4531 |
4.2804 |
4.2773 |
2.5003 |
3.7520 |
5.1109 |
4.9471 |
|
1.3736 |
5.1343 |
3.7787 |
4.9004 |
5.9232 |
1.1007 |
2.1510 |
6.2047 |
5.3779 |
2.7304 |
4.0983 |
6.1857 |
4.6661 |
5.8761 |
| C13 |
2.8434 |
2.4737 |
4.2804 |
2.4531 |
1.4400 |
3.7918 |
5.1109 |
3.7520 |
2.5003 |
4.2773 |
5.1343 |
1.3736 |
| 4.9471 |
4.9004 |
3.7787 |
6.2047 |
2.1510 |
1.1007 |
5.9232 |
6.1857 |
4.0983 |
2.7304 |
5.3779 |
5.8761 |
4.6661 |
| C14 |
2.8434 |
2.4737 |
2.4531 |
4.2804 |
3.7918 |
1.4400 |
3.7520 |
5.1109 |
4.2773 |
2.5003 |
1.3736 |
5.1343 |
4.9471 |
| 4.9004 |
3.7787 |
2.1510 |
6.2047 |
5.9232 |
1.1007 |
4.0983 |
6.1857 |
5.3779 |
2.7304 |
5.8761 |
4.6661 |
| C15 |
2.8280 |
4.2588 |
2.4473 |
2.4473 |
5.1321 |
5.1321 |
1.4016 |
1.4016 |
6.5069 |
6.5069 |
3.7787 |
3.7787 |
4.9004 |
4.9004 |
| 7.0869 |
4.1245 |
4.1245 |
5.8847 |
5.8847 |
2.1743 |
2.1743 |
7.2747 |
7.2747 |
1.0999 |
8.1867 |
| C16 |
4.2588 |
2.8280 |
5.1321 |
5.1321 |
2.4473 |
2.4473 |
6.5069 |
6.5069 |
1.4016 |
1.4016 |
4.9004 |
4.9004 |
3.7787 |
3.7787 |
7.0869 |
| 5.8847 |
5.8847 |
4.1245 |
4.1245 |
7.2747 |
7.2747 |
2.1743 |
2.1743 |
8.1867 |
1.0999 |
| H17 |
3.4638 |
3.9440 |
2.1883 |
4.6710 |
5.3811 |
3.4536 |
2.7285 |
4.9106 |
6.1869 |
4.6485 |
1.1007 |
5.9232 |
6.2047 |
2.1510 |
4.1245 |
5.8847 |
| 6.8468 |
7.2842 |
2.4861 |
2.4951 |
5.9946 |
7.2693 |
4.8096 |
4.8251 |
6.8095 |
| H18 |
3.4638 |
3.9440 |
4.6710 |
2.1883 |
3.4536 |
5.3811 |
4.9106 |
2.7285 |
4.6485 |
6.1869 |
5.9232 |
1.1007 |
2.1510 |
6.2047 |
4.1245 |
5.8847 |
6.8468 |
| 2.4861 |
7.2842 |
5.9946 |
2.4951 |
4.8096 |
7.2693 |
4.8251 |
6.8095 |
| H19 |
3.9440 |
3.4638 |
5.3811 |
3.4536 |
2.1883 |
4.6710 |
6.1869 |
4.6485 |
2.7285 |
4.9106 |
6.2047 |
2.1510 |
1.1007 |
5.9232 |
5.8847 |
4.1245 |
7.2842 |
2.4861 |
| 6.8468 |
7.2693 |
4.8096 |
2.4951 |
5.9946 |
6.8095 |
4.8251 |
| H20 |
3.9440 |
3.4638 |
3.4536 |
5.3811 |
4.6710 |
2.1883 |
4.6485 |
6.1869 |
4.9106 |
2.7285 |
2.1510 |
6.2047 |
5.9232 |
1.1007 |
5.8847 |
4.1245 |
2.4861 |
7.2842 |
6.8468 |
| 4.8096 |
7.2693 |
5.9946 |
2.4951 |
6.8095 |
4.8251 |
| H21 |
3.4519 |
4.6525 |
2.1719 |
3.9382 |
5.9191 |
4.9238 |
1.1006 |
3.4315 |
7.1077 |
6.3210 |
2.7304 |
5.3779 |
6.1857 |
4.0983 |
2.1743 |
7.2747 |
2.4951 |
5.9946 |
7.2693 |
4.8096 |
| 4.3392 |
8.0669 |
6.8004 |
2.5005 |
8.3310 |
| H22 |
3.4519 |
4.6525 |
3.9382 |
2.1719 |
4.9238 |
5.9191 |
3.4315 |
1.1006 |
6.3210 |
7.1077 |
5.3779 |
2.7304 |
4.0983 |
6.1857 |
2.1743 |
7.2747 |
5.9946 |
2.4951 |
4.8096 |
7.2693 |
4.3392 |
| 6.8004 |
8.0669 |
2.5005 |
8.3310 |
| H23 |
4.6525 |
3.4519 |
5.9191 |
4.9238 |
2.1719 |
3.9382 |
7.1077 |
6.3210 |
1.1006 |
3.4315 |
6.1857 |
4.0983 |
2.7304 |
5.3779 |
7.2747 |
2.1743 |
7.2693 |
4.8096 |
2.4951 |
5.9946 |
8.0669 |
6.8004 |
| 4.3392 |
8.3310 |
2.5005 |
| H24 |
4.6525 |
3.4519 |
4.9238 |
5.9191 |
3.9382 |
2.1719 |
6.3210 |
7.1077 |
3.4315 |
1.1006 |
4.0983 |
6.1857 |
5.3779 |
2.7304 |
7.2747 |
2.1743 |
4.8096 |
7.2693 |
5.9946 |
2.4951 |
6.8004 |
8.0669 |
4.3392 |
| 8.3310 |
2.5005 |
| H25 |
3.9279 |
5.3587 |
3.4402 |
3.4402 |
6.2049 |
6.2049 |
2.1686 |
2.1686 |
7.5902 |
7.5902 |
4.6661 |
4.6661 |
5.8761 |
5.8761 |
1.0999 |
8.1867 |
4.8251 |
4.8251 |
6.8095 |
6.8095 |
2.5005 |
2.5005 |
8.3310 |
8.3310 |
| 9.2866 |
| H26 |
5.3587 |
3.9279 |
6.2049 |
6.2049 |
3.4402 |
3.4402 |
7.5902 |
7.5902 |
2.1686 |
2.1686 |
5.8761 |
5.8761 |
4.6661 |
4.6661 |
8.1867 |
1.0999 |
6.8095 |
6.8095 |
4.8251 |
4.8251 |
8.3310 |
8.3310 |
2.5005 |
2.5005 |
9.2866 |
|
Maximum atom distance is 9.2866Å
between atoms H25 and H26.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.080 |
|
C1 |
C2 |
C6 |
120.080 |
|
C1 |
C3 |
C7 |
119.014 |
|
C1 |
C3 |
C11 |
118.586 |
|
C1 |
C4 |
C8 |
119.014 |
|
C1 |
C4 |
C12 |
118.586 |
|
C2 |
C1 |
C3 |
120.080 |
|
C2 |
C1 |
C4 |
120.080 |
|
C2 |
C5 |
C9 |
119.014 |
|
C2 |
C5 |
C13 |
118.586 |
|
C2 |
C6 |
C10 |
119.014 |
|
C2 |
C6 |
C14 |
118.586 |
|
C3 |
C1 |
C4 |
119.840 |
|
C3 |
C7 |
C15 |
120.784 |
|
C3 |
C11 |
C14 |
121.334 |
|
C4 |
C8 |
C15 |
120.784 |
|
C4 |
C12 |
C13 |
121.334 |
|
C5 |
C2 |
C6 |
119.840 |
|
C5 |
C9 |
C16 |
120.784 |
|
C5 |
C13 |
C12 |
121.334 |
|
C6 |
C10 |
C16 |
120.784 |
|
C6 |
C14 |
C11 |
121.334 |
|
C7 |
C3 |
C11 |
122.400 |
|
C7 |
C15 |
C8 |
120.565 |
|
C8 |
C4 |
C12 |
122.400 |
|
C9 |
C5 |
C13 |
122.400 |
|
C9 |
C16 |
C10 |
120.565 |
|
C10 |
C6 |
C14 |
122.400 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
H21 |
119.014 |
|
C3 |
C11 |
H17 |
118.311 |
|
C4 |
C8 |
H22 |
119.014 |
|
C4 |
C12 |
H18 |
118.311 |
|
C5 |
C9 |
H23 |
119.014 |
|
C5 |
C13 |
H19 |
118.311 |
|
C6 |
C10 |
H24 |
119.014 |
|
C6 |
C14 |
H20 |
118.311 |
|
C7 |
C15 |
H25 |
119.718 |
|
C8 |
C15 |
H25 |
119.718 |
|
C9 |
C16 |
H26 |
119.718 |
|
C10 |
C16 |
H26 |
119.718 |
|
C11 |
C14 |
H20 |
120.354 |
|
C12 |
C13 |
H19 |
120.354 |
|
C13 |
C12 |
H18 |
120.354 |
|
C14 |
C11 |
H17 |
120.354 |
|
C15 |
C7 |
H21 |
120.202 |
|
C15 |
C8 |
H22 |
120.202 |
|
C16 |
C9 |
H23 |
120.202 |
|
C16 |
C10 |
H24 |
120.202 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.