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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/6-311G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7158 |
|
0.7158 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7158 |
|
-0.7158 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2209 |
1.4214 |
|
1.4214 |
1.2209 |
0.0000 |
| C4 |
0.0000 |
-1.2209 |
1.4214 |
|
1.4214 |
-1.2209 |
0.0000 |
| C5 |
0.0000 |
-1.2209 |
-1.4214 |
|
-1.4214 |
-1.2209 |
0.0000 |
| C6 |
0.0000 |
1.2209 |
-1.4214 |
|
-1.4214 |
1.2209 |
0.0000 |
| C7 |
0.0000 |
1.2009 |
2.8117 |
|
2.8117 |
1.2009 |
0.0000 |
| C8 |
0.0000 |
-1.2009 |
2.8117 |
|
2.8117 |
-1.2009 |
0.0000 |
| C9 |
0.0000 |
-1.2009 |
-2.8117 |
|
-2.8117 |
-1.2009 |
0.0000 |
| C10 |
0.0000 |
1.2009 |
-2.8117 |
|
-2.8117 |
1.2009 |
0.0000 |
| C11 |
0.0000 |
2.4553 |
0.6690 |
|
0.6690 |
2.4553 |
0.0000 |
| C12 |
0.0000 |
-2.4553 |
0.6690 |
|
0.6690 |
-2.4553 |
0.0000 |
| C13 |
0.0000 |
-2.4553 |
-0.6690 |
|
-0.6690 |
-2.4553 |
0.0000 |
| C14 |
0.0000 |
2.4553 |
-0.6690 |
|
-0.6690 |
2.4553 |
0.0000 |
| C15 |
0.0000 |
0.0000 |
3.4983 |
|
3.4983 |
0.0000 |
0.0000 |
| C16 |
0.0000 |
0.0000 |
-3.4983 |
|
-3.4983 |
0.0000 |
0.0000 |
| H17 |
0.0000 |
3.3837 |
1.2126 |
|
1.2126 |
3.3837 |
0.0000 |
| H18 |
0.0000 |
-3.3837 |
1.2126 |
|
1.2126 |
-3.3837 |
0.0000 |
| H19 |
0.0000 |
-3.3837 |
-1.2126 |
|
-1.2126 |
-3.3837 |
0.0000 |
| H20 |
0.0000 |
3.3837 |
-1.2126 |
|
-1.2126 |
3.3837 |
0.0000 |
| H21 |
0.0000 |
2.1296 |
3.3547 |
|
3.3547 |
2.1296 |
0.0000 |
| H22 |
0.0000 |
-2.1296 |
3.3547 |
|
3.3547 |
-2.1296 |
0.0000 |
| H23 |
0.0000 |
-2.1296 |
-3.3547 |
|
-3.3547 |
-2.1296 |
0.0000 |
| H24 |
0.0000 |
2.1296 |
-3.3547 |
|
-3.3547 |
2.1296 |
0.0000 |
| H25 |
0.0000 |
0.0000 |
4.5736 |
|
4.5736 |
0.0000 |
0.0000 |
| H26 |
0.0000 |
0.0000 |
-4.5736 |
|
-4.5736 |
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 |
|
1.4317 |
1.4101 |
1.4101 |
2.4614 |
2.4614 |
2.4155 |
2.4155 |
3.7264 |
3.7264 |
2.4558 |
2.4558 |
2.8190 |
2.8190 |
2.7825 |
4.2142 |
3.4199 |
3.4199 |
3.8946 |
3.8946 |
3.3910 |
3.3910 |
4.5940 |
4.5940 |
3.8578 |
5.2895 |
| C2 |
1.4317 |
| 2.4614 |
2.4614 |
1.4101 |
1.4101 |
3.7264 |
3.7264 |
2.4155 |
2.4155 |
2.8190 |
2.8190 |
2.4558 |
2.4558 |
4.2142 |
2.7825 |
3.8946 |
3.8946 |
3.4199 |
3.4199 |
4.5940 |
4.5940 |
3.3910 |
3.3910 |
5.2895 |
3.8578 |
| C3 |
1.4101 |
2.4614 |
| 2.4419 |
3.7475 |
2.8427 |
1.3905 |
2.7925 |
4.8769 |
4.2331 |
1.4456 |
3.7524 |
4.2290 |
2.4277 |
2.4092 |
5.0689 |
2.1728 |
4.6093 |
5.3047 |
3.4081 |
2.1362 |
3.8683 |
5.8341 |
4.8618 |
3.3804 |
6.1180 |
| C4 |
1.4101 |
2.4614 |
2.4419 |
| 2.8427 |
3.7475 |
2.7925 |
1.3905 |
4.2331 |
4.8769 |
3.7524 |
1.4456 |
2.4277 |
4.2290 |
2.4092 |
5.0689 |
4.6093 |
2.1728 |
3.4081 |
5.3047 |
3.8683 |
2.1362 |
4.8618 |
5.8341 |
3.3804 |
6.1180 |
| C5 |
2.4614 |
1.4101 |
3.7475 |
2.8427 |
| 2.4419 |
4.8769 |
4.2331 |
1.3905 |
2.7925 |
4.2290 |
2.4277 |
1.4456 |
3.7524 |
5.0689 |
2.4092 |
5.3047 |
3.4081 |
2.1728 |
4.6093 |
5.8341 |
4.8618 |
2.1362 |
3.8683 |
6.1180 |
3.3804 |
| C6 |
2.4614 |
1.4101 |
2.8427 |
3.7475 |
2.4419 |
| 4.2331 |
4.8769 |
2.7925 |
1.3905 |
2.4277 |
4.2290 |
3.7524 |
1.4456 |
5.0689 |
2.4092 |
3.4081 |
5.3047 |
4.6093 |
2.1728 |
4.8618 |
5.8341 |
3.8683 |
2.1362 |
6.1180 |
3.3804 |
| C7 |
2.4155 |
3.7264 |
1.3905 |
2.7925 |
4.8769 |
4.2331 |
| 2.4018 |
6.1148 |
5.6234 |
2.4828 |
4.2378 |
5.0481 |
3.6999 |
1.3833 |
6.4233 |
2.7059 |
4.8555 |
6.1002 |
4.5781 |
1.0758 |
3.3744 |
7.0084 |
6.2360 |
2.1322 |
7.4823 |
| C8 |
2.4155 |
3.7264 |
2.7925 |
1.3905 |
4.2331 |
4.8769 |
2.4018 |
| 5.6234 |
6.1148 |
4.2378 |
2.4828 |
3.6999 |
5.0481 |
1.3833 |
6.4233 |
4.8555 |
2.7059 |
4.5781 |
6.1002 |
3.3744 |
1.0758 |
6.2360 |
7.0084 |
2.1322 |
7.4823 |
| C9 |
3.7264 |
2.4155 |
4.8769 |
4.2331 |
1.3905 |
2.7925 |
6.1148 |
5.6234 |
| 2.4018 |
5.0481 |
3.6999 |
2.4828 |
4.2378 |
6.4233 |
1.3833 |
6.1002 |
4.5781 |
2.7059 |
4.8555 |
7.0084 |
6.2360 |
1.0758 |
3.3744 |
7.4823 |
2.1322 |
| C10 |
3.7264 |
2.4155 |
4.2331 |
4.8769 |
2.7925 |
1.3905 |
5.6234 |
6.1148 |
2.4018 |
| 3.6999 |
5.0481 |
4.2378 |
2.4828 |
6.4233 |
1.3833 |
4.5781 |
6.1002 |
4.8555 |
2.7059 |
6.2360 |
7.0084 |
3.3744 |
1.0758 |
7.4823 |
2.1322 |
| C11 |
2.4558 |
2.8190 |
1.4456 |
3.7524 |
4.2290 |
2.4277 |
2.4828 |
4.2378 |
5.0481 |
3.6999 |
| 4.9106 |
5.0897 |
1.3381 |
3.7461 |
4.8369 |
1.0757 |
5.8642 |
6.1347 |
2.0982 |
2.7054 |
5.3136 |
6.1002 |
4.0370 |
4.6124 |
5.7891 |
| C12 |
2.4558 |
2.8190 |
3.7524 |
1.4456 |
2.4277 |
4.2290 |
4.2378 |
2.4828 |
3.6999 |
5.0481 |
4.9106 |
|
1.3381 |
5.0897 |
3.7461 |
4.8369 |
5.8642 |
1.0757 |
2.0982 |
6.1347 |
5.3136 |
2.7054 |
4.0370 |
6.1002 |
4.6124 |
5.7891 |
| C13 |
2.8190 |
2.4558 |
4.2290 |
2.4277 |
1.4456 |
3.7524 |
5.0481 |
3.6999 |
2.4828 |
4.2378 |
5.0897 |
1.3381 |
| 4.9106 |
4.8369 |
3.7461 |
6.1347 |
2.0982 |
1.0757 |
5.8642 |
6.1002 |
4.0370 |
2.7054 |
5.3136 |
5.7891 |
4.6124 |
| C14 |
2.8190 |
2.4558 |
2.4277 |
4.2290 |
3.7524 |
1.4456 |
3.6999 |
5.0481 |
4.2378 |
2.4828 |
1.3381 |
5.0897 |
4.9106 |
| 4.8369 |
3.7461 |
2.0982 |
6.1347 |
5.8642 |
1.0757 |
4.0370 |
6.1002 |
5.3136 |
2.7054 |
5.7891 |
4.6124 |
| C15 |
2.7825 |
4.2142 |
2.4092 |
2.4092 |
5.0689 |
5.0689 |
1.3833 |
1.3833 |
6.4233 |
6.4233 |
3.7461 |
3.7461 |
4.8369 |
4.8369 |
| 6.9967 |
4.0834 |
4.0834 |
5.8001 |
5.8001 |
2.1344 |
2.1344 |
7.1763 |
7.1763 |
1.0753 |
8.0719 |
| C16 |
4.2142 |
2.7825 |
5.0689 |
5.0689 |
2.4092 |
2.4092 |
6.4233 |
6.4233 |
1.3833 |
1.3833 |
4.8369 |
4.8369 |
3.7461 |
3.7461 |
6.9967 |
| 5.8001 |
5.8001 |
4.0834 |
4.0834 |
7.1763 |
7.1763 |
2.1344 |
2.1344 |
8.0719 |
1.0753 |
| H17 |
3.4199 |
3.8946 |
2.1728 |
4.6093 |
5.3047 |
3.4081 |
2.7059 |
4.8555 |
6.1002 |
4.5781 |
1.0757 |
5.8642 |
6.1347 |
2.0982 |
4.0834 |
5.8001 |
| 6.7673 |
7.1887 |
2.4251 |
2.4823 |
5.9148 |
7.1593 |
4.7364 |
4.7693 |
6.7029 |
| H18 |
3.4199 |
3.8946 |
4.6093 |
2.1728 |
3.4081 |
5.3047 |
4.8555 |
2.7059 |
4.5781 |
6.1002 |
5.8642 |
1.0757 |
2.0982 |
6.1347 |
4.0834 |
5.8001 |
6.7673 |
| 2.4251 |
7.1887 |
5.9148 |
2.4823 |
4.7364 |
7.1593 |
4.7693 |
6.7029 |
| H19 |
3.8946 |
3.4199 |
5.3047 |
3.4081 |
2.1728 |
4.6093 |
6.1002 |
4.5781 |
2.7059 |
4.8555 |
6.1347 |
2.0982 |
1.0757 |
5.8642 |
5.8001 |
4.0834 |
7.1887 |
2.4251 |
| 6.7673 |
7.1593 |
4.7364 |
2.4823 |
5.9148 |
6.7029 |
4.7693 |
| H20 |
3.8946 |
3.4199 |
3.4081 |
5.3047 |
4.6093 |
2.1728 |
4.5781 |
6.1002 |
4.8555 |
2.7059 |
2.0982 |
6.1347 |
5.8642 |
1.0757 |
5.8001 |
4.0834 |
2.4251 |
7.1887 |
6.7673 |
| 4.7364 |
7.1593 |
5.9148 |
2.4823 |
6.7029 |
4.7693 |
| H21 |
3.3910 |
4.5940 |
2.1362 |
3.8683 |
5.8341 |
4.8618 |
1.0758 |
3.3744 |
7.0084 |
6.2360 |
2.7054 |
5.3136 |
6.1002 |
4.0370 |
2.1344 |
7.1763 |
2.4823 |
5.9148 |
7.1593 |
4.7364 |
| 4.2591 |
7.9472 |
6.7095 |
2.4537 |
8.2094 |
| H22 |
3.3910 |
4.5940 |
3.8683 |
2.1362 |
4.8618 |
5.8341 |
3.3744 |
1.0758 |
6.2360 |
7.0084 |
5.3136 |
2.7054 |
4.0370 |
6.1002 |
2.1344 |
7.1763 |
5.9148 |
2.4823 |
4.7364 |
7.1593 |
4.2591 |
| 6.7095 |
7.9472 |
2.4537 |
8.2094 |
| H23 |
4.5940 |
3.3910 |
5.8341 |
4.8618 |
2.1362 |
3.8683 |
7.0084 |
6.2360 |
1.0758 |
3.3744 |
6.1002 |
4.0370 |
2.7054 |
5.3136 |
7.1763 |
2.1344 |
7.1593 |
4.7364 |
2.4823 |
5.9148 |
7.9472 |
6.7095 |
| 4.2591 |
8.2094 |
2.4537 |
| H24 |
4.5940 |
3.3910 |
4.8618 |
5.8341 |
3.8683 |
2.1362 |
6.2360 |
7.0084 |
3.3744 |
1.0758 |
4.0370 |
6.1002 |
5.3136 |
2.7054 |
7.1763 |
2.1344 |
4.7364 |
7.1593 |
5.9148 |
2.4823 |
6.7095 |
7.9472 |
4.2591 |
| 8.2094 |
2.4537 |
| H25 |
3.8578 |
5.2895 |
3.3804 |
3.3804 |
6.1180 |
6.1180 |
2.1322 |
2.1322 |
7.4823 |
7.4823 |
4.6124 |
4.6124 |
5.7891 |
5.7891 |
1.0753 |
8.0719 |
4.7693 |
4.7693 |
6.7029 |
6.7029 |
2.4537 |
2.4537 |
8.2094 |
8.2094 |
| 9.1472 |
| H26 |
5.2895 |
3.8578 |
6.1180 |
6.1180 |
3.3804 |
3.3804 |
7.4823 |
7.4823 |
2.1322 |
2.1322 |
5.7891 |
5.7891 |
4.6124 |
4.6124 |
8.0719 |
1.0753 |
6.7029 |
6.7029 |
4.7693 |
4.7693 |
8.2094 |
8.2094 |
2.4537 |
2.4537 |
9.1472 |
|
Maximum atom distance is 9.1472Å
between atoms H25 and H26.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.022 |
|
C1 |
C2 |
C6 |
120.022 |
|
C1 |
C3 |
C7 |
119.196 |
|
C1 |
C3 |
C11 |
118.617 |
|
C1 |
C4 |
C8 |
119.196 |
|
C1 |
C4 |
C12 |
118.617 |
|
C2 |
C1 |
C3 |
120.022 |
|
C2 |
C1 |
C4 |
120.022 |
|
C2 |
C5 |
C9 |
119.196 |
|
C2 |
C5 |
C13 |
118.617 |
|
C2 |
C6 |
C10 |
119.196 |
|
C2 |
C6 |
C14 |
118.617 |
|
C3 |
C1 |
C4 |
119.957 |
|
C3 |
C7 |
C15 |
120.585 |
|
C3 |
C11 |
C14 |
121.361 |
|
C4 |
C8 |
C15 |
120.585 |
|
C4 |
C12 |
C13 |
121.361 |
|
C5 |
C2 |
C6 |
119.957 |
|
C5 |
C9 |
C16 |
120.585 |
|
C5 |
C13 |
C12 |
121.361 |
|
C6 |
C10 |
C16 |
120.585 |
|
C6 |
C14 |
C11 |
121.361 |
|
C7 |
C3 |
C11 |
122.187 |
|
C7 |
C15 |
C8 |
120.481 |
|
C8 |
C4 |
C12 |
122.187 |
|
C9 |
C5 |
C13 |
122.187 |
|
C9 |
C16 |
C10 |
120.481 |
|
C10 |
C6 |
C14 |
122.187 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
H21 |
119.491 |
|
C3 |
C11 |
H17 |
118.291 |
|
C4 |
C8 |
H22 |
119.491 |
|
C4 |
C12 |
H18 |
118.291 |
|
C5 |
C9 |
H23 |
119.491 |
|
C5 |
C13 |
H19 |
118.291 |
|
C6 |
C10 |
H24 |
119.491 |
|
C6 |
C14 |
H20 |
118.291 |
|
C7 |
C15 |
H25 |
119.759 |
|
C8 |
C15 |
H25 |
119.759 |
|
C9 |
C16 |
H26 |
119.759 |
|
C10 |
C16 |
H26 |
119.759 |
|
C11 |
C14 |
H20 |
120.347 |
|
C12 |
C13 |
H19 |
120.347 |
|
C13 |
C12 |
H18 |
120.347 |
|
C14 |
C11 |
H17 |
120.347 |
|
C15 |
C7 |
H21 |
119.923 |
|
C15 |
C8 |
H22 |
119.923 |
|
C16 |
C9 |
H23 |
119.923 |
|
C16 |
C10 |
H24 |
119.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.