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Geometry for C10H8 (Azulene) 1A1 C2V

1910171554
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H INChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N

HSEh1PBE/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.4990   -2.4990 0.0000 0.0000
C2 0.0000 0.0000 2.7054   2.7054 0.0000 0.0000
C3 0.0000 1.2655 -1.9081   -1.9081 1.2655 0.0000
C4 0.0000 -1.2655 -1.9081   -1.9081 -1.2655 0.0000
C5 0.0000 1.5933 -0.5506   -0.5506 1.5933 0.0000
C6 0.0000 -1.5933 -0.5506   -0.5506 -1.5933 0.0000
C7 0.0000 0.7459 0.5525   0.5525 0.7459 0.0000
C8 0.0000 -0.7459 0.5525   0.5525 -0.7459 0.0000
C9 0.0000 1.1489 1.8986   1.8986 1.1489 0.0000
C10 0.0000 -1.1489 1.8986   1.8986 -1.1489 0.0000
H11 0.0000 0.0000 -3.5919   -3.5919 0.0000 0.0000
H12 0.0000 0.0000 3.7946   3.7946 0.0000 0.0000
H13 0.0000 2.1097 -2.6000   -2.6000 2.1097 0.0000
H14 0.0000 -2.1097 -2.6000   -2.6000 -2.1097 0.0000
H15 0.0000 2.6620 -0.3180   -0.3180 2.6620 0.0000
H16 0.0000 -2.6620 -0.3180   -0.3180 -2.6620 0.0000
H17 0.0000 2.1804 2.2436   2.2436 2.1804 0.0000
H18 0.0000 -2.1804 2.2436   2.2436 -2.1804 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C1 5.2044 1.3967 1.3967 2.5169 2.5169 3.1413 3.1413 4.5452 4.5452 1.0929 6.2936 2.1121 2.1121 3.4413 3.4413 5.2198 5.2198
C2 5.2044 4.7839 4.7839 3.6249 3.6249 2.2784 2.2784 1.4039 1.4039 6.2973 1.0892 5.7095 5.7095 4.0283 4.0283 2.2288 2.2288
C3 1.3967 4.7839 2.5310 1.3965 3.1647 2.5149 3.1781 3.8085 4.5079 2.1063 5.8414 1.0915 3.4454 2.1163 4.2372 4.2513 5.3954
C4 1.3967 4.7839 2.5310 3.1647 1.3965 3.1781 2.5149 4.5079 3.8085 2.1063 5.8414 3.4454 1.0915 4.2372 2.1163 5.3954 4.2513
C5 2.5169 3.6249 1.3965 3.1647 3.1865 1.3910 2.5862 2.4892 3.6767 3.4334 4.6281 2.1135 4.2323 1.0937 4.2616 2.8552 4.6955
C6 2.5169 3.6249 3.1647 1.3965 3.1865 2.5862 1.3910 3.6767 2.4892 3.4334 4.6281 4.2323 2.1135 4.2616 1.0937 4.6955 2.8552
C7 3.1413 2.2784 2.5149 3.1781 1.3910 2.5862 1.4917 1.4052 2.3243 4.2110 3.3268 3.4349 4.2535 2.1046 3.5173 2.2176 3.3798
C8 3.1413 2.2784 3.1781 2.5149 2.5862 1.3910 1.4917 2.3243 1.4052 4.2110 3.3268 4.2535 3.4349 3.5173 2.1046 3.3798 2.2176
C9 4.5452 1.4039 3.8085 4.5079 2.4892 3.6767 1.4052 2.3243 2.2979 5.6094 2.2169 4.6001 5.5549 2.6838 4.4087 1.0876 3.3472
C10 4.5452 1.4039 4.5079 3.8085 3.6767 2.4892 2.3243 1.4052 2.2979 5.6094 2.2169 5.5549 4.6001 4.4087 2.6838 3.3472 1.0876
H11 1.0929 6.2973 2.1063 2.1063 3.4334 3.4334 4.2110 4.2110 5.6094 5.6094 7.3865 2.3313 2.3313 4.2195 4.2195 6.2295 6.2295
H12 6.2936 1.0892 5.8414 5.8414 4.6281 4.6281 3.3268 3.3268 2.2169 2.2169 7.3865 6.7336 6.7336 4.8989 4.8989 2.6758 2.6758
H13 2.1121 5.7095 1.0915 3.4454 2.1135 4.2323 3.4349 4.2535 4.6001 5.5549 2.3313 6.7336 4.2195 2.3479 5.2893 4.8441 6.4703
H14 2.1121 5.7095 3.4454 1.0915 4.2323 2.1135 4.2535 3.4349 5.5549 4.6001 2.3313 6.7336 4.2195 5.2893 2.3479 6.4703 4.8441
H15 3.4413 4.0283 2.1163 4.2372 1.0937 4.2616 2.1046 3.5173 2.6838 4.4087 4.2195 4.8989 2.3479 5.2893 5.3239 2.6065 5.4782
H16 3.4413 4.0283 4.2372 2.1163 4.2616 1.0937 3.5173 2.1046 4.4087 2.6838 4.2195 4.8989 5.2893 2.3479 5.3239 5.4782 2.6065
H17 5.2198 2.2288 4.2513 5.3954 2.8552 4.6955 2.2176 3.3798 1.0876 3.3472 6.2295 2.6758 4.8441 6.4703 2.6065 5.4782 4.3608
H18 5.2198 2.2288 5.3954 4.2513 4.6955 2.8552 3.3798 2.2176 3.3472 1.0876 6.2295 2.6758 6.4703 4.8441 5.4782 2.6065 4.3608
Maximum atom distance is 7.3865Å between atoms H11 and H12.
picture of Azulene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 128.600 C1 C4 C6 128.600
C2 C9 C7 108.406 C2 C10 C8 108.406
C3 C1 C4 129.944 C3 C5 C7 128.896
C4 C6 C8 128.896 C5 C7 C8 127.532
C5 C7 C9 125.799 C6 C8 C7 127.532
C6 C8 C10 125.799 C7 C8 C10 106.670
C8 C7 C9 106.670 C9 C2 C10 109.849
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.635 C1 C4 H14 115.635
C2 C9 H17 126.433 C2 C10 H18 126.433
C3 C1 H11 115.028 C3 C5 H15 115.849
C4 C1 H11 115.028 C4 C6 H16 115.849
C5 C3 H13 115.764 C6 C4 H14 115.764
C7 C5 H15 115.255 C7 C9 H17 125.161
C8 C6 H16 115.255 C8 C10 H18 125.161
C9 C2 H12 125.075 C10 C2 H12 125.075

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.