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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-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.4871   -2.4871 0.0000 0.0000
C2 0.0000 0.0000 2.6919   2.6919 0.0000 0.0000
C3 0.0000 1.2587 -1.8990   -1.8990 1.2587 0.0000
C4 0.0000 -1.2587 -1.8990   -1.8990 -1.2587 0.0000
C5 0.0000 1.5851 -0.5484   -0.5484 1.5851 0.0000
C6 0.0000 -1.5851 -0.5484   -0.5484 -1.5851 0.0000
C7 0.0000 0.7437 0.5502   0.5502 0.7437 0.0000
C8 0.0000 -0.7437 0.5502   0.5502 -0.7437 0.0000
C9 0.0000 1.1434 1.8898   1.8898 1.1434 0.0000
C10 0.0000 -1.1434 1.8898   1.8898 -1.1434 0.0000
H11 0.0000 0.0000 -3.5726   -3.5726 0.0000 0.0000
H12 0.0000 0.0000 3.7733   3.7733 0.0000 0.0000
H13 0.0000 2.0974 -2.5860   -2.5860 2.0974 0.0000
H14 0.0000 -2.0974 -2.5860   -2.5860 -2.0974 0.0000
H15 0.0000 2.6471 -0.3182   -0.3182 2.6471 0.0000
H16 0.0000 -2.6471 -0.3182   -0.3182 -2.6471 0.0000
H17 0.0000 2.1674 2.2332   2.2332 2.1674 0.0000
H18 0.0000 -2.1674 2.2332   2.2332 -2.1674 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 5.1790 1.3894 1.3894 2.5042 2.5042 3.1270 3.1270 4.5237 4.5237 1.0855 6.2603 2.0997 2.0997 3.4221 3.4221 5.1941 5.1941
C2 5.1790 4.7603 4.7603 3.6072 3.6072 2.2671 2.2671 1.3967 1.3967 6.2645 1.0814 5.6794 5.6794 4.0085 4.0085 2.2154 2.2154
C3 1.3894 4.7603 2.5175 1.3895 3.1482 2.5027 3.1636 3.7905 4.4861 2.0941 5.8102 1.0842 3.4258 2.1039 4.2136 4.2309 5.3678
C4 1.3894 4.7603 2.5175 3.1482 1.3895 3.1636 2.5027 4.4861 3.7905 2.0941 5.8102 3.4258 1.0842 4.2136 2.1039 5.3678 4.2309
C5 2.5042 3.6072 1.3895 3.1482 3.1701 1.3837 2.5749 2.4778 3.6591 3.4144 4.6031 2.1011 4.2086 1.0867 4.2384 2.8419 4.6710
C6 2.5042 3.6072 3.1482 1.3895 3.1701 2.5749 1.3837 3.6591 2.4778 3.4144 4.6031 4.2086 2.1011 4.2384 1.0867 4.6710 2.8419
C7 3.1270 2.2671 2.5027 3.1636 1.3837 2.5749 1.4874 1.3979 2.3142 4.1893 3.3077 3.4159 4.2318 2.0921 3.5002 2.2044 3.3626
C8 3.1270 2.2671 3.1636 2.5027 2.5749 1.3837 1.4874 2.3142 1.3979 4.1893 3.3077 4.2318 3.4159 3.5002 2.0921 3.3626 2.2044
C9 4.5237 1.3967 3.7905 4.4861 2.4778 3.6591 1.3979 2.3142 2.2868 5.5808 2.2034 4.5763 5.5259 2.6714 4.3867 1.0800 3.3286
C10 4.5237 1.3967 4.4861 3.7905 3.6591 2.4778 2.3142 1.3979 2.2868 5.5808 2.2034 5.5259 4.5763 4.3867 2.6714 3.3286 1.0800
H11 1.0855 6.2645 2.0941 2.0941 3.4144 3.4144 4.1893 4.1893 5.5808 5.5808 7.3459 2.3179 2.3179 4.1950 4.1950 6.1972 6.1972
H12 6.2603 1.0814 5.8102 5.8102 4.6031 4.6031 3.3077 3.3077 2.2034 2.2034 7.3459 6.6962 6.6962 4.8731 4.8731 2.6589 2.6589
H13 2.0997 5.6794 1.0842 3.4258 2.1011 4.2086 3.4159 4.2318 4.5763 5.5259 2.3179 6.6962 4.1948 2.3335 5.2586 4.8197 6.4353
H14 2.0997 5.6794 3.4258 1.0842 4.2086 2.1011 4.2318 3.4159 5.5259 4.5763 2.3179 6.6962 4.1948 5.2586 2.3335 6.4353 4.8197
H15 3.4221 4.0085 2.1039 4.2136 1.0867 4.2384 2.0921 3.5002 2.6714 4.3867 4.1950 4.8731 2.3335 5.2586 5.2941 2.5961 5.4488
H16 3.4221 4.0085 4.2136 2.1039 4.2384 1.0867 3.5002 2.0921 4.3867 2.6714 4.1950 4.8731 5.2586 2.3335 5.2941 5.4488 2.5961
H17 5.1941 2.2154 4.2309 5.3678 2.8419 4.6710 2.2044 3.3626 1.0800 3.3286 6.1972 2.6589 4.8197 6.4353 2.5961 5.4488 4.3348
H18 5.1941 2.2154 5.3678 4.2309 4.6710 2.8419 3.3626 2.2044 3.3286 1.0800 6.1972 2.6589 6.4353 4.8197 5.4488 2.5961 4.3348
Maximum atom distance is 7.3459Å 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 128.626 C1 C4 C6 128.626
C2 C9 C7 108.435 C2 C10 C8 108.435
C3 C1 C4 129.914 C3 C5 C7 128.970
C4 C6 C8 128.970 C5 C7 C8 127.447
C5 C7 C9 125.938 C6 C8 C7 127.447
C6 C8 C10 125.938 C7 C8 C10 106.615
C8 C7 C9 106.615 C9 C2 C10 109.899
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.633 C1 C4 H14 115.633
C2 C9 H17 126.410 C2 C10 H18 126.410
C3 C1 H11 115.043 C3 C5 H15 115.811
C4 C1 H11 115.043 C4 C6 H16 115.811
C5 C3 H13 115.741 C6 C4 H14 115.741
C7 C5 H15 115.219 C7 C9 H17 125.154
C8 C6 H16 115.219 C8 C10 H18 125.154
C9 C2 H12 125.050 C10 C2 H12 125.050

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