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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

B2PLYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.5029   -2.5029 0.0000 0.0000
C2 0.0000 0.0000 2.7070   2.7070 0.0000 0.0000
C3 0.0000 1.2663 -1.9100   -1.9100 1.2663 0.0000
C4 0.0000 -1.2663 -1.9100   -1.9100 -1.2663 0.0000
C5 0.0000 1.5954 -0.5512   -0.5512 1.5954 0.0000
C6 0.0000 -1.5954 -0.5512   -0.5512 -1.5954 0.0000
C7 0.0000 0.7494 0.5541   0.5541 0.7494 0.0000
C8 0.0000 -0.7494 0.5541   0.5541 -0.7494 0.0000
C9 0.0000 1.1498 1.9008   1.9008 1.1498 0.0000
C10 0.0000 -1.1498 1.9008   1.9008 -1.1498 0.0000
H11 0.0000 0.0000 -3.5908   -3.5908 0.0000 0.0000
H12 0.0000 0.0000 3.7911   3.7911 0.0000 0.0000
H13 0.0000 2.1076 -2.5978   -2.5978 2.1076 0.0000
H14 0.0000 -2.1076 -2.5978   -2.5978 -2.1076 0.0000
H15 0.0000 2.6604 -0.3229   -0.3229 2.6604 0.0000
H16 0.0000 -2.6604 -0.3229   -0.3229 -2.6604 0.0000
H17 0.0000 2.1760 2.2468   2.2468 2.1760 0.0000
H18 0.0000 -2.1760 2.2468   2.2468 -2.1760 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 5.2099 1.3982 1.3982 2.5208 2.5208 3.1475 3.1475 4.5514 4.5514 1.0879 6.2940 2.1097 2.1097 3.4395 3.4395 5.2244 5.2244
C2 5.2099 4.7875 4.7875 3.6278 3.6278 2.2796 2.2796 1.4042 1.4042 6.2978 1.0842 5.7081 5.7081 4.0321 4.0321 2.2241 2.2241
C3 1.3982 4.7875 2.5325 1.3981 3.1679 2.5177 3.1835 3.8126 4.5122 2.1044 5.8401 1.0866 3.4432 2.1125 4.2353 4.2552 5.3971
C4 1.3982 4.7875 2.5325 3.1679 1.3981 3.1835 2.5177 4.5122 3.8126 2.1044 5.8401 3.4432 1.0866 4.2353 2.1125 5.3971 4.2552
C5 2.5208 3.6278 1.3981 3.1679 3.1908 1.3919 2.5923 2.4922 3.6808 3.4328 4.6261 2.1097 4.2309 1.0892 4.2619 2.8576 4.6960
C6 2.5208 3.6278 3.1679 1.3981 3.1908 2.5923 1.3919 3.6808 2.4922 3.4328 4.6261 4.2309 2.1097 4.2619 1.0892 4.6960 2.8576
C7 3.1475 2.2796 2.5177 3.1835 1.3919 2.5923 1.4988 1.4050 2.3282 4.2121 3.3227 3.4320 4.2540 2.1026 3.5207 2.2137 3.3798
C8 3.1475 2.2796 3.1835 2.5177 2.5923 1.3919 1.4988 2.3282 1.4050 4.2121 3.3227 4.2540 3.4320 3.5207 2.1026 3.3798 2.2137
C9 4.5514 1.4042 3.8126 4.5122 2.4922 3.6808 1.4050 2.3282 2.2995 5.6107 2.2125 4.5995 5.5541 2.6883 4.4116 1.0830 3.3437
C10 4.5514 1.4042 4.5122 3.8126 3.6808 2.4922 2.3282 1.4050 2.2995 5.6107 2.2125 5.5541 4.5995 4.4116 2.6883 3.3437 1.0830
H11 1.0879 6.2978 2.1044 2.1044 3.4328 3.4328 4.2121 4.2121 5.6107 5.6107 7.3819 2.3298 2.3298 4.2139 4.2139 6.2299 6.2299
H12 6.2940 1.0842 5.8401 5.8401 4.6261 4.6261 3.3227 3.3227 2.2125 2.2125 7.3819 6.7276 6.7276 4.8992 4.8992 2.6683 2.6683
H13 2.1097 5.7081 1.0866 3.4432 2.1097 4.2309 3.4320 4.2540 4.5995 5.5541 2.3298 6.7276 4.2151 2.3411 5.2828 4.8451 6.4667
H14 2.1097 5.7081 3.4432 1.0866 4.2309 2.1097 4.2540 3.4320 5.5541 4.5995 2.3298 6.7276 4.2151 5.2828 2.3411 6.4667 4.8451
H15 3.4395 4.0321 2.1125 4.2353 1.0892 4.2619 2.1026 3.5207 2.6883 4.4116 4.2139 4.8992 2.3411 5.2828 5.3207 2.6149 5.4766
H16 3.4395 4.0321 4.2353 2.1125 4.2619 1.0892 3.5207 2.1026 4.4116 2.6883 4.2139 4.8992 5.2828 2.3411 5.3207 5.4766 2.6149
H17 5.2244 2.2241 4.2552 5.3971 2.8576 4.6960 2.2137 3.3798 1.0830 3.3437 6.2299 2.6683 4.8451 6.4667 2.6149 5.4766 4.3519
H18 5.2244 2.2241 5.3971 4.2552 4.6960 2.8576 3.3798 2.2137 3.3437 1.0830 6.2299 2.6683 6.4667 4.8451 5.4766 2.6149 4.3519
Maximum atom distance is 7.3819Å 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 128.706 C1 C4 C6 128.706
C2 C9 C7 108.480 C2 C10 C8 108.480
C3 C1 C4 129.820 C3 C5 C7 128.953
C4 C6 C8 128.953 C5 C7 C8 127.431
C5 C7 C9 126.013 C6 C8 C7 127.431
C6 C8 C10 126.013 C7 C8 C10 106.556
C8 C7 C9 106.556 C9 C2 C10 109.928
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.644 C1 C4 H14 115.644
C2 C9 H17 126.334 C2 C10 H18 126.334
C3 C1 H11 115.090 C3 C5 H15 115.718
C4 C1 H11 115.090 C4 C6 H16 115.718
C5 C3 H13 115.650 C6 C4 H14 115.650
C7 C5 H15 115.329 C7 C9 H17 125.186
C8 C6 H16 115.329 C8 C10 H18 125.186
C9 C2 H12 125.036 C10 C2 H12 125.036

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