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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

HF/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.4816   -2.4816 0.0000 0.0000
C2 0.0000 0.0000 2.6856   2.6856 0.0000 0.0000
C3 0.0000 1.2581 -1.8966   -1.8966 1.2581 0.0000
C4 0.0000 -1.2581 -1.8966   -1.8966 -1.2581 0.0000
C5 0.0000 1.5828 -0.5490   -0.5490 1.5828 0.0000
C6 0.0000 -1.5828 -0.5490   -0.5490 -1.5828 0.0000
C7 0.0000 0.7418 0.5509   0.5509 0.7418 0.0000
C8 0.0000 -0.7418 0.5509   0.5509 -0.7418 0.0000
C9 0.0000 1.1415 1.8877   1.8877 1.1415 0.0000
C10 0.0000 -1.1415 1.8877   1.8877 -1.1415 0.0000
H11 0.0000 0.0000 -3.5591   -3.5591 0.0000 0.0000
H12 0.0000 0.0000 3.7598   3.7598 0.0000 0.0000
H13 0.0000 2.0899 -2.5793   -2.5793 2.0899 0.0000
H14 0.0000 -2.0899 -2.5793   -2.5793 -2.0899 0.0000
H15 0.0000 2.6369 -0.3228   -0.3228 2.6369 0.0000
H16 0.0000 -2.6369 -0.3228   -0.3228 -2.6369 0.0000
H17 0.0000 2.1575 2.2317   2.2317 2.1575 0.0000
H18 0.0000 -2.1575 2.2317   2.2317 -2.1575 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 5.1672 1.3874 1.3874 2.4981 2.4981 3.1219 3.1219 4.5159 4.5159 1.0775 6.2414 2.0922 2.0922 3.4078 3.4078 5.1836 5.1836
C2 5.1672 4.7518 4.7518 3.6011 3.6011 2.2599 2.2599 1.3928 1.3928 6.2447 1.0741 5.6646 5.6646 4.0005 4.0005 2.2047 2.2047
C3 1.3874 4.7518 2.5162 1.3862 3.1443 2.5014 3.1607 3.7861 4.4810 2.0848 5.7946 1.0761 3.4169 2.0923 4.2009 4.2251 5.3581
C4 1.3874 4.7518 2.5162 3.1443 1.3862 3.1607 2.5014 4.4810 3.7861 2.0848 5.7946 3.4169 1.0761 4.2009 2.0923 5.3581 4.2251
C5 2.4981 3.6011 1.3862 3.1443 3.1656 1.3846 2.5717 2.4763 3.6550 3.4009 4.5903 2.0927 4.1966 1.0780 4.2257 2.8394 4.6607
C6 2.4981 3.6011 3.1443 1.3862 3.1656 2.5717 1.3846 3.6550 2.4763 3.4009 4.5903 4.1966 2.0927 4.2257 1.0780 4.6607 2.8394
C7 3.1219 2.2599 2.5014 3.1607 1.3846 2.5717 1.4836 1.3952 2.3095 4.1765 3.2935 3.4082 4.2210 2.0868 3.4898 2.1975 3.3512
C8 3.1219 2.2599 3.1607 2.5014 2.5717 1.3846 1.4836 2.3095 1.3952 4.1765 3.2935 4.2210 3.4082 3.4898 2.0868 3.3512 2.1975
C9 4.5159 1.3928 3.7861 4.4810 2.4763 3.6550 1.3952 2.3095 2.2831 5.5651 2.1927 4.5665 5.5132 2.6688 4.3775 1.0726 3.3169
C10 4.5159 1.3928 4.4810 3.7861 3.6550 2.4763 2.3095 1.3952 2.2831 5.5651 2.1927 5.5132 4.5665 4.3775 2.6688 3.3169 1.0726
H11 1.0775 6.2447 2.0848 2.0848 3.4009 3.4009 4.1765 4.1765 5.5651 5.5651 7.3189 2.3082 2.3082 4.1745 4.1745 6.1796 6.1796
H12 6.2414 1.0741 5.7946 5.7946 4.5903 4.5903 3.2935 3.2935 2.1927 2.1927 7.3189 6.6747 6.6747 4.8601 4.8601 2.6438 2.6438
H13 2.0922 5.6646 1.0761 3.4169 2.0927 4.1966 3.4082 4.2210 4.5665 5.5132 2.3082 6.6747 4.1798 2.3218 5.2378 4.8114 6.4176
H14 2.0922 5.6646 3.4169 1.0761 4.1966 2.0927 4.2210 3.4082 5.5132 4.5665 2.3082 6.6747 4.1798 5.2378 2.3218 6.4176 4.8114
H15 3.4078 4.0005 2.0923 4.2009 1.0780 4.2257 2.0868 3.4898 2.6688 4.3775 4.1745 4.8601 2.3218 5.2378 5.2737 2.5991 5.4324
H16 3.4078 4.0005 4.2009 2.0923 4.2257 1.0780 3.4898 2.0868 4.3775 2.6688 4.1745 4.8601 5.2378 2.3218 5.2737 5.4324 2.5991
H17 5.1836 2.2047 4.2251 5.3581 2.8394 4.6607 2.1975 3.3512 1.0726 3.3169 6.1796 2.6438 4.8114 6.4176 2.5991 5.4324 4.3150
H18 5.1836 2.2047 5.3581 4.2251 4.6607 2.8394 3.3512 2.1975 3.3169 1.0726 6.1796 2.6438 6.4176 4.8114 5.4324 2.5991 4.3150
Maximum atom distance is 7.3189Å 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 128.484 C1 C4 C6 128.484
C2 C9 C7 108.307 C2 C10 C8 108.307
C3 C1 C4 130.127 C3 C5 C7 129.050
C4 C6 C8 129.050 C5 C7 C8 127.402
C5 C7 C9 125.949 C6 C8 C7 127.402
C6 C8 C10 125.949 C7 C8 C10 106.649
C8 C7 C9 106.649 C9 C2 C10 110.089
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.689 C1 C4 H14 115.689
C2 C9 H17 126.338 C2 C10 H18 126.338
C3 C1 H11 114.936 C3 C5 H15 115.656
C4 C1 H11 114.936 C4 C6 H16 115.656
C5 C3 H13 115.827 C6 C4 H14 115.827
C7 C5 H15 115.294 C7 C9 H17 125.356
C8 C6 H16 115.294 C8 C10 H18 125.356
C9 C2 H12 124.955 C10 C2 H12 124.955

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