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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
B1B95/STO-3G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7196 |
|
0.7196 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7196 |
|
-0.7196 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2398 |
1.4366 |
|
1.4366 |
1.2398 |
0.0000 |
| C4 |
0.0000 |
-1.2398 |
1.4366 |
|
1.4366 |
-1.2398 |
0.0000 |
| C5 |
0.0000 |
-1.2398 |
-1.4366 |
|
-1.4366 |
-1.2398 |
0.0000 |
| C6 |
0.0000 |
1.2398 |
-1.4366 |
|
-1.4366 |
1.2398 |
0.0000 |
| C7 |
0.0000 |
1.2149 |
2.8474 |
|
2.8474 |
1.2149 |
0.0000 |
| C8 |
0.0000 |
-1.2149 |
2.8474 |
|
2.8474 |
-1.2149 |
0.0000 |
| C9 |
0.0000 |
-1.2149 |
-2.8474 |
|
-2.8474 |
-1.2149 |
0.0000 |
| C10 |
0.0000 |
1.2149 |
-2.8474 |
|
-2.8474 |
1.2149 |
0.0000 |
| C11 |
0.0000 |
2.4806 |
0.6804 |
|
0.6804 |
2.4806 |
0.0000 |
| C12 |
0.0000 |
-2.4806 |
0.6804 |
|
0.6804 |
-2.4806 |
0.0000 |
| C13 |
0.0000 |
-2.4806 |
-0.6804 |
|
-0.6804 |
-2.4806 |
0.0000 |
| C14 |
0.0000 |
2.4806 |
-0.6804 |
|
-0.6804 |
2.4806 |
0.0000 |
| C15 |
0.0000 |
0.0000 |
3.5395 |
|
3.5395 |
0.0000 |
0.0000 |
| C16 |
0.0000 |
0.0000 |
-3.5395 |
|
-3.5395 |
0.0000 |
0.0000 |
| H17 |
0.0000 |
3.4226 |
1.2393 |
|
1.2393 |
3.4226 |
0.0000 |
| H18 |
0.0000 |
-3.4226 |
1.2393 |
|
1.2393 |
-3.4226 |
0.0000 |
| H19 |
0.0000 |
-3.4226 |
-1.2393 |
|
-1.2393 |
-3.4226 |
0.0000 |
| H20 |
0.0000 |
3.4226 |
-1.2393 |
|
-1.2393 |
3.4226 |
0.0000 |
| H21 |
0.0000 |
2.1615 |
3.3979 |
|
3.3979 |
2.1615 |
0.0000 |
| H22 |
0.0000 |
-2.1615 |
3.3979 |
|
3.3979 |
-2.1615 |
0.0000 |
| H23 |
0.0000 |
-2.1615 |
-3.3979 |
|
-3.3979 |
-2.1615 |
0.0000 |
| H24 |
0.0000 |
2.1615 |
-3.3979 |
|
-3.3979 |
2.1615 |
0.0000 |
| H25 |
0.0000 |
0.0000 |
4.6345 |
|
4.6345 |
0.0000 |
0.0000 |
| H26 |
0.0000 |
0.0000 |
-4.6345 |
|
-4.6345 |
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 |
|
1.4393 |
1.4322 |
1.4322 |
2.4872 |
2.4872 |
2.4502 |
2.4502 |
3.7682 |
3.7682 |
2.4809 |
2.4809 |
2.8484 |
2.8484 |
2.8199 |
4.2591 |
3.4618 |
3.4618 |
3.9435 |
3.9435 |
3.4417 |
3.4417 |
4.6504 |
4.6504 |
3.9149 |
5.3542 |
| C2 |
1.4393 |
| 2.4872 |
2.4872 |
1.4322 |
1.4322 |
3.7682 |
3.7682 |
2.4502 |
2.4502 |
2.8484 |
2.8484 |
2.4809 |
2.4809 |
4.2591 |
2.8199 |
3.9435 |
3.9435 |
3.4618 |
3.4618 |
4.6504 |
4.6504 |
3.4417 |
3.4417 |
5.3542 |
3.9149 |
| C3 |
1.4322 |
2.4872 |
| 2.4795 |
3.7952 |
2.8732 |
1.4110 |
2.8312 |
4.9374 |
4.2841 |
1.4531 |
3.7964 |
4.2805 |
2.4539 |
2.4411 |
5.1282 |
2.1917 |
4.6665 |
5.3757 |
3.4533 |
2.1671 |
3.9263 |
5.9111 |
4.9216 |
3.4298 |
6.1964 |
| C4 |
1.4322 |
2.4872 |
2.4795 |
| 2.8732 |
3.7952 |
2.8312 |
1.4110 |
4.2841 |
4.9374 |
3.7964 |
1.4531 |
2.4539 |
4.2805 |
2.4411 |
5.1282 |
4.6665 |
2.1917 |
3.4533 |
5.3757 |
3.9263 |
2.1671 |
4.9216 |
5.9111 |
3.4298 |
6.1964 |
| C5 |
2.4872 |
1.4322 |
3.7952 |
2.8732 |
| 2.4795 |
4.9374 |
4.2841 |
1.4110 |
2.8312 |
4.2805 |
2.4539 |
1.4531 |
3.7964 |
5.1282 |
2.4411 |
5.3757 |
3.4533 |
2.1917 |
4.6665 |
5.9111 |
4.9216 |
2.1671 |
3.9263 |
6.1964 |
3.4298 |
| C6 |
2.4872 |
1.4322 |
2.8732 |
3.7952 |
2.4795 |
| 4.2841 |
4.9374 |
2.8312 |
1.4110 |
2.4539 |
4.2805 |
3.7964 |
1.4531 |
5.1282 |
2.4411 |
3.4533 |
5.3757 |
4.6665 |
2.1917 |
4.9216 |
5.9111 |
3.9263 |
2.1671 |
6.1964 |
3.4298 |
| C7 |
2.4502 |
3.7682 |
1.4110 |
2.8312 |
4.9374 |
4.2841 |
| 2.4298 |
6.1915 |
5.6948 |
2.5095 |
4.2840 |
5.1090 |
3.7480 |
1.3982 |
6.5014 |
2.7313 |
4.9084 |
6.1812 |
4.6448 |
1.0951 |
3.4210 |
7.0996 |
6.3166 |
2.1610 |
7.5799 |
| C8 |
2.4502 |
3.7682 |
2.8312 |
1.4110 |
4.2841 |
4.9374 |
2.4298 |
| 5.6948 |
6.1915 |
4.2840 |
2.5095 |
3.7480 |
5.1090 |
1.3982 |
6.5014 |
4.9084 |
2.7313 |
4.6448 |
6.1812 |
3.4210 |
1.0951 |
6.3166 |
7.0996 |
2.1610 |
7.5799 |
| C9 |
3.7682 |
2.4502 |
4.9374 |
4.2841 |
1.4110 |
2.8312 |
6.1915 |
5.6948 |
| 2.4298 |
5.1090 |
3.7480 |
2.5095 |
4.2840 |
6.5014 |
1.3982 |
6.1812 |
4.6448 |
2.7313 |
4.9084 |
7.0996 |
6.3166 |
1.0951 |
3.4210 |
7.5799 |
2.1610 |
| C10 |
3.7682 |
2.4502 |
4.2841 |
4.9374 |
2.8312 |
1.4110 |
5.6948 |
6.1915 |
2.4298 |
| 3.7480 |
5.1090 |
4.2840 |
2.5095 |
6.5014 |
1.3982 |
4.6448 |
6.1812 |
4.9084 |
2.7313 |
6.3166 |
7.0996 |
3.4210 |
1.0951 |
7.5799 |
2.1610 |
| C11 |
2.4809 |
2.8484 |
1.4531 |
3.7964 |
4.2805 |
2.4539 |
2.5095 |
4.2840 |
5.1090 |
3.7480 |
| 4.9611 |
5.1444 |
1.3609 |
3.7852 |
4.8950 |
1.0953 |
5.9295 |
6.2074 |
2.1384 |
2.7361 |
5.3790 |
6.1791 |
4.0908 |
4.6678 |
5.8653 |
| C12 |
2.4809 |
2.8484 |
3.7964 |
1.4531 |
2.4539 |
4.2805 |
4.2840 |
2.5095 |
3.7480 |
5.1090 |
4.9611 |
|
1.3609 |
5.1444 |
3.7852 |
4.8950 |
5.9295 |
1.0953 |
2.1384 |
6.2074 |
5.3790 |
2.7361 |
4.0908 |
6.1791 |
4.6678 |
5.8653 |
| C13 |
2.8484 |
2.4809 |
4.2805 |
2.4539 |
1.4531 |
3.7964 |
5.1090 |
3.7480 |
2.5095 |
4.2840 |
5.1444 |
1.3609 |
| 4.9611 |
4.8950 |
3.7852 |
6.2074 |
2.1384 |
1.0953 |
5.9295 |
6.1791 |
4.0908 |
2.7361 |
5.3790 |
5.8653 |
4.6678 |
| C14 |
2.8484 |
2.4809 |
2.4539 |
4.2805 |
3.7964 |
1.4531 |
3.7480 |
5.1090 |
4.2840 |
2.5095 |
1.3609 |
5.1444 |
4.9611 |
| 4.8950 |
3.7852 |
2.1384 |
6.2074 |
5.9295 |
1.0953 |
4.0908 |
6.1791 |
5.3790 |
2.7361 |
5.8653 |
4.6678 |
| C15 |
2.8199 |
4.2591 |
2.4411 |
2.4411 |
5.1282 |
5.1282 |
1.3982 |
1.3982 |
6.5014 |
6.5014 |
3.7852 |
3.7852 |
4.8950 |
4.8950 |
| 7.0790 |
4.1237 |
4.1237 |
5.8780 |
5.8780 |
2.1662 |
2.1662 |
7.2663 |
7.2663 |
1.0950 |
8.1740 |
| C16 |
4.2591 |
2.8199 |
5.1282 |
5.1282 |
2.4411 |
2.4411 |
6.5014 |
6.5014 |
1.3982 |
1.3982 |
4.8950 |
4.8950 |
3.7852 |
3.7852 |
7.0790 |
| 5.8780 |
5.8780 |
4.1237 |
4.1237 |
7.2663 |
7.2663 |
2.1662 |
2.1662 |
8.1740 |
1.0950 |
| H17 |
3.4618 |
3.9435 |
2.1917 |
4.6665 |
5.3757 |
3.4533 |
2.7313 |
4.9084 |
6.1812 |
4.6448 |
1.0953 |
5.9295 |
6.2074 |
2.1384 |
4.1237 |
5.8780 |
| 6.8452 |
7.2801 |
2.4785 |
2.5000 |
5.9868 |
7.2585 |
4.8055 |
4.8210 |
6.7982 |
| H18 |
3.4618 |
3.9435 |
4.6665 |
2.1917 |
3.4533 |
5.3757 |
4.9084 |
2.7313 |
4.6448 |
6.1812 |
5.9295 |
1.0953 |
2.1384 |
6.2074 |
4.1237 |
5.8780 |
6.8452 |
| 2.4785 |
7.2801 |
5.9868 |
2.5000 |
4.8055 |
7.2585 |
4.8210 |
6.7982 |
| H19 |
3.9435 |
3.4618 |
5.3757 |
3.4533 |
2.1917 |
4.6665 |
6.1812 |
4.6448 |
2.7313 |
4.9084 |
6.2074 |
2.1384 |
1.0953 |
5.9295 |
5.8780 |
4.1237 |
7.2801 |
2.4785 |
| 6.8452 |
7.2585 |
4.8055 |
2.5000 |
5.9868 |
6.7982 |
4.8210 |
| H20 |
3.9435 |
3.4618 |
3.4533 |
5.3757 |
4.6665 |
2.1917 |
4.6448 |
6.1812 |
4.9084 |
2.7313 |
2.1384 |
6.2074 |
5.9295 |
1.0953 |
5.8780 |
4.1237 |
2.4785 |
7.2801 |
6.8452 |
| 4.8055 |
7.2585 |
5.9868 |
2.5000 |
6.7982 |
4.8210 |
| H21 |
3.4417 |
4.6504 |
2.1671 |
3.9263 |
5.9111 |
4.9216 |
1.0951 |
3.4210 |
7.0996 |
6.3166 |
2.7361 |
5.3790 |
6.1791 |
4.0908 |
2.1662 |
7.2663 |
2.5000 |
5.9868 |
7.2585 |
4.8055 |
| 4.3231 |
8.0543 |
6.7957 |
2.4903 |
8.3182 |
| H22 |
3.4417 |
4.6504 |
3.9263 |
2.1671 |
4.9216 |
5.9111 |
3.4210 |
1.0951 |
6.3166 |
7.0996 |
5.3790 |
2.7361 |
4.0908 |
6.1791 |
2.1662 |
7.2663 |
5.9868 |
2.5000 |
4.8055 |
7.2585 |
4.3231 |
| 6.7957 |
8.0543 |
2.4903 |
8.3182 |
| H23 |
4.6504 |
3.4417 |
5.9111 |
4.9216 |
2.1671 |
3.9263 |
7.0996 |
6.3166 |
1.0951 |
3.4210 |
6.1791 |
4.0908 |
2.7361 |
5.3790 |
7.2663 |
2.1662 |
7.2585 |
4.8055 |
2.5000 |
5.9868 |
8.0543 |
6.7957 |
| 4.3231 |
8.3182 |
2.4903 |
| H24 |
4.6504 |
3.4417 |
4.9216 |
5.9111 |
3.9263 |
2.1671 |
6.3166 |
7.0996 |
3.4210 |
1.0951 |
4.0908 |
6.1791 |
5.3790 |
2.7361 |
7.2663 |
2.1662 |
4.8055 |
7.2585 |
5.9868 |
2.5000 |
6.7957 |
8.0543 |
4.3231 |
| 8.3182 |
2.4903 |
| H25 |
3.9149 |
5.3542 |
3.4298 |
3.4298 |
6.1964 |
6.1964 |
2.1610 |
2.1610 |
7.5799 |
7.5799 |
4.6678 |
4.6678 |
5.8653 |
5.8653 |
1.0950 |
8.1740 |
4.8210 |
4.8210 |
6.7982 |
6.7982 |
2.4903 |
2.4903 |
8.3182 |
8.3182 |
| 9.2691 |
| H26 |
5.3542 |
3.9149 |
6.1964 |
6.1964 |
3.4298 |
3.4298 |
7.5799 |
7.5799 |
2.1610 |
2.1610 |
5.8653 |
5.8653 |
4.6678 |
4.6678 |
8.1740 |
1.0950 |
6.7982 |
6.7982 |
4.8210 |
4.8210 |
8.3182 |
8.3182 |
2.4903 |
2.4903 |
9.2691 |
|
Maximum atom distance is 9.2691Å
between atoms H25 and H26.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.041 |
|
C1 |
C2 |
C6 |
120.041 |
|
C1 |
C3 |
C7 |
119.032 |
|
C1 |
C3 |
C11 |
118.599 |
|
C1 |
C4 |
C8 |
119.032 |
|
C1 |
C4 |
C12 |
118.599 |
|
C2 |
C1 |
C3 |
120.041 |
|
C2 |
C1 |
C4 |
120.041 |
|
C2 |
C5 |
C9 |
119.032 |
|
C2 |
C5 |
C13 |
118.599 |
|
C2 |
C6 |
C10 |
119.032 |
|
C2 |
C6 |
C14 |
118.599 |
|
C3 |
C1 |
C4 |
119.917 |
|
C3 |
C7 |
C15 |
120.679 |
|
C3 |
C11 |
C14 |
121.359 |
|
C4 |
C8 |
C15 |
120.679 |
|
C4 |
C12 |
C13 |
121.359 |
|
C5 |
C2 |
C6 |
119.917 |
|
C5 |
C9 |
C16 |
120.679 |
|
C5 |
C13 |
C12 |
121.359 |
|
C6 |
C10 |
C16 |
120.679 |
|
C6 |
C14 |
C11 |
121.359 |
|
C7 |
C3 |
C11 |
122.369 |
|
C7 |
C15 |
C8 |
120.661 |
|
C8 |
C4 |
C12 |
122.369 |
|
C9 |
C5 |
C13 |
122.369 |
|
C9 |
C16 |
C10 |
120.661 |
|
C10 |
C6 |
C14 |
122.369 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
H21 |
119.170 |
|
C3 |
C11 |
H17 |
117.963 |
|
C4 |
C8 |
H22 |
119.170 |
|
C4 |
C12 |
H18 |
117.963 |
|
C5 |
C9 |
H23 |
119.170 |
|
C5 |
C13 |
H19 |
117.963 |
|
C6 |
C10 |
H24 |
119.170 |
|
C6 |
C14 |
H20 |
117.963 |
|
C7 |
C15 |
H25 |
119.669 |
|
C8 |
C15 |
H25 |
119.669 |
|
C9 |
C16 |
H26 |
119.669 |
|
C10 |
C16 |
H26 |
119.669 |
|
C11 |
C14 |
H20 |
120.678 |
|
C12 |
C13 |
H19 |
120.678 |
|
C13 |
C12 |
H18 |
120.678 |
|
C14 |
C11 |
H17 |
120.678 |
|
C15 |
C7 |
H21 |
120.151 |
|
C15 |
C8 |
H22 |
120.151 |
|
C16 |
C9 |
H23 |
120.151 |
|
C16 |
C10 |
H24 |
120.151 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.