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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

PBEPBEultrafine/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 -2.5154   -2.5154 0.0000 0.0000
C2 0.0000 0.0000 2.7206   2.7206 0.0000 0.0000
C3 0.0000 1.2719 -1.9195   -1.9195 1.2719 0.0000
C4 0.0000 -1.2719 -1.9195   -1.9195 -1.2719 0.0000
C5 0.0000 1.6008 -0.5538   -0.5538 1.6008 0.0000
C6 0.0000 -1.6008 -0.5538   -0.5538 -1.6008 0.0000
C7 0.0000 0.7518 0.5569   0.5569 0.7518 0.0000
C8 0.0000 -0.7518 0.5569   0.5569 -0.7518 0.0000
C9 0.0000 1.1549 1.9099   1.9099 1.1549 0.0000
C10 0.0000 -1.1549 1.9099   1.9099 -1.1549 0.0000
H11 0.0000 0.0000 -3.6130   -3.6130 0.0000 0.0000
H12 0.0000 0.0000 3.8139   3.8139 0.0000 0.0000
H13 0.0000 2.1214 -2.6123   -2.6123 2.1214 0.0000
H14 0.0000 -2.1214 -2.6123   -2.6123 -2.1214 0.0000
H15 0.0000 2.6749 -0.3223   -0.3223 2.6749 0.0000
H16 0.0000 -2.6749 -0.3223   -0.3223 -2.6749 0.0000
H17 0.0000 2.1900 2.2572   2.2572 2.1900 0.0000
H18 0.0000 -2.1900 2.2572   2.2572 -2.1900 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 5.2360 1.4046 1.4046 2.5320 2.5320 3.1630 3.1630 4.5735 4.5735 1.0976 6.3293 2.1236 2.1236 3.4590 3.4590 5.2511 5.2511
C2 5.2360 4.8112 4.8112 3.6447 3.6447 2.2906 2.2906 1.4111 1.4111 6.3336 1.0933 5.7393 5.7393 4.0515 4.0515 2.2385 2.2385
C3 1.4046 4.8112 2.5437 1.4048 3.1808 2.5304 3.1981 3.8311 4.5335 2.1180 5.8727 1.0962 3.4632 2.1258 4.2576 4.2763 5.4248
C4 1.4046 4.8112 2.5437 3.1808 1.4048 3.1981 2.5304 4.5335 3.8311 2.1180 5.8727 3.4632 1.0962 4.2576 2.1258 5.4248 4.2763
C5 2.5320 3.6447 1.4048 3.1808 3.2016 1.3980 2.6016 2.5036 3.6964 3.4528 4.6517 2.1233 4.2535 1.0987 4.2819 2.8720 4.7193
C6 2.5320 3.6447 3.1808 1.4048 3.2016 2.6016 1.3980 3.6964 2.5036 3.4528 4.6517 4.2535 2.1233 4.2819 1.0987 4.7193 2.8720
C7 3.1630 2.2906 2.5304 3.1981 1.3980 2.6016 1.5037 1.4117 2.3380 4.2372 3.3426 3.4525 4.2777 2.1145 3.5377 2.2269 3.3978
C8 3.1630 2.2906 3.1981 2.5304 2.6016 1.3980 1.5037 2.3380 1.4117 4.2372 3.3426 4.2777 3.4525 3.5377 2.1145 3.3978 2.2269
C9 4.5735 1.4111 3.8311 4.5335 2.5036 3.6964 1.4117 2.3380 2.3098 5.6423 2.2269 4.6243 5.5842 2.7006 4.4328 1.0918 3.3629
C10 4.5735 1.4111 4.5335 3.8311 3.6964 2.5036 2.3380 1.4117 2.3098 5.6423 2.2269 5.5842 4.6243 4.4328 2.7006 3.3629 1.0918
H11 1.0976 6.3336 2.1180 2.1180 3.4528 3.4528 4.2372 4.2372 5.6423 5.6423 7.4269 2.3455 2.3455 4.2407 4.2407 6.2654 6.2654
H12 6.3293 1.0933 5.8727 5.8727 4.6517 4.6517 3.3426 3.3426 2.2269 2.2269 7.4269 6.7672 6.7672 4.9257 4.9257 2.6869 2.6869
H13 2.1236 5.7393 1.0962 3.4632 2.1233 4.2535 3.4525 4.2777 4.6243 5.5842 2.3455 6.7672 4.2427 2.3559 5.3148 4.8699 6.5038
H14 2.1236 5.7393 3.4632 1.0962 4.2535 2.1233 4.2777 3.4525 5.5842 4.6243 2.3455 6.7672 4.2427 5.3148 2.3559 6.5038 4.8699
H15 3.4590 4.0515 2.1258 4.2576 1.0987 4.2819 2.1145 3.5377 2.7006 4.4328 4.2407 4.9257 2.3559 5.3148 5.3497 2.6246 5.5064
H16 3.4590 4.0515 4.2576 2.1258 4.2819 1.0987 3.5377 2.1145 4.4328 2.7006 4.2407 4.9257 5.3148 2.3559 5.3497 5.5064 2.6246
H17 5.2511 2.2385 4.2763 5.4248 2.8720 4.7193 2.2269 3.3978 1.0918 3.3629 6.2654 2.6869 4.8699 6.5038 2.6246 5.5064 4.3800
H18 5.2511 2.2385 5.4248 4.2763 4.7193 2.8720 3.3978 2.2269 3.3629 1.0918 6.2654 2.6869 6.5038 4.8699 5.5064 2.6246 4.3800
Maximum atom distance is 7.4269Å 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 128.649 C1 C4 C6 128.649
C2 C9 C7 108.478 C2 C10 C8 108.478
C3 C1 C4 129.786 C3 C5 C7 129.065
C4 C6 C8 129.065 C5 C7 C8 127.394
C5 C7 C9 126.016 C6 C8 C7 127.394
C6 C8 C10 126.016 C7 C8 C10 106.590
C8 C7 C9 106.590 C9 C2 C10 109.863
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.692 C1 C4 H14 115.692
C2 C9 H17 126.385 C2 C10 H18 126.385
C3 C1 H11 115.107 C3 C5 H15 115.701
C4 C1 H11 115.107 C4 C6 H16 115.701
C5 C3 H13 115.659 C6 C4 H14 115.659
C7 C5 H15 115.234 C7 C9 H17 125.137
C8 C6 H16 115.234 C8 C10 H18 125.137
C9 C2 H12 125.069 C10 C2 H12 125.069

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