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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.
picture of Pyrene
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.