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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

CID/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 -2.4825   -2.4825 0.0000 0.0000
C2 0.0000 0.0000 2.6846   2.6846 0.0000 0.0000
C3 0.0000 1.2574 -1.8958   -1.8958 1.2574 0.0000
C4 0.0000 -1.2574 -1.8958   -1.8958 -1.2574 0.0000
C5 0.0000 1.5830 -0.5480   -0.5480 1.5830 0.0000
C6 0.0000 -1.5830 -0.5480   -0.5480 -1.5830 0.0000
C7 0.0000 0.7424 0.5508   0.5508 0.7424 0.0000
C8 0.0000 -0.7424 0.5508   0.5508 -0.7424 0.0000
C9 0.0000 1.1417 1.8869   1.8869 1.1417 0.0000
C10 0.0000 -1.1417 1.8869   1.8869 -1.1417 0.0000
H11 0.0000 0.0000 -3.5632   -3.5632 0.0000 0.0000
H12 0.0000 0.0000 3.7619   3.7619 0.0000 0.0000
H13 0.0000 2.0923 -2.5799   -2.5799 2.0923 0.0000
H14 0.0000 -2.0923 -2.5799   -2.5799 -2.0923 0.0000
H15 0.0000 2.6406 -0.3210   -0.3210 2.6406 0.0000
H16 0.0000 -2.6406 -0.3210   -0.3210 -2.6406 0.0000
H17 0.0000 2.1606 2.2322   2.2322 2.1606 0.0000
H18 0.0000 -2.1606 2.2322   2.2322 -2.1606 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 5.1671 1.3876 1.3876 2.4996 2.4996 3.1228 3.1228 4.5160 4.5160 1.0807 6.2444 2.0946 2.0946 3.4124 3.4124 5.1862 5.1862
C2 5.1671 4.7498 4.7498 3.5994 3.5994 2.2593 2.2593 1.3927 1.3927 6.2478 1.0773 5.6650 5.6650 4.0008 4.0008 2.2075 2.2075
C3 1.3876 4.7498 2.5149 1.3865 3.1440 2.5001 3.1599 3.7844 4.4793 2.0884 5.7957 1.0794 3.4189 2.0959 4.2041 4.2256 5.3594
C4 1.3876 4.7498 2.5149 3.1440 1.3865 3.1599 2.5001 4.4793 3.7844 2.0884 5.7957 3.4189 1.0794 4.2041 2.0959 5.3594 4.2256
C5 2.4996 3.5994 1.3865 3.1440 3.1660 1.3834 2.5720 2.4746 3.6541 3.4055 4.5915 2.0947 4.1996 1.0816 4.2297 2.8396 4.6631
C6 2.4996 3.5994 3.1440 1.3865 3.1660 2.5720 1.3834 3.6541 2.4746 3.4055 4.5915 4.1996 2.0947 4.2297 1.0816 4.6631 2.8396
C7 3.1228 2.2593 2.5001 3.1599 1.3834 2.5720 1.4849 1.3945 2.3098 4.1804 3.2959 3.4093 4.2233 2.0888 3.4935 2.1997 3.3549
C8 3.1228 2.2593 3.1599 2.5001 2.5720 1.3834 1.4849 2.3098 1.3945 4.1804 3.2959 4.2233 3.4093 3.4935 2.0888 3.3549 2.1997
C9 4.5160 1.3927 3.7844 4.4793 2.4746 3.6541 1.3945 2.3098 2.2833 5.5684 2.1953 4.5668 5.5145 2.6686 4.3795 1.0759 3.3203
C10 4.5160 1.3927 4.4793 3.7844 3.6541 2.4746 2.3098 1.3945 2.2833 5.5684 2.1953 5.5145 4.5668 4.3795 2.6686 3.3203 1.0759
H11 1.0807 6.2478 2.0884 2.0884 3.4055 3.4055 4.1804 4.1804 5.5684 5.5684 7.3251 2.3119 2.3119 4.1814 4.1814 6.1851 6.1851
H12 6.2444 1.0773 5.7957 5.7957 4.5915 4.5915 3.2959 3.2959 2.1953 2.1953 7.3251 6.6780 6.6780 4.8624 4.8624 2.6473 2.6473
H13 2.0946 5.6650 1.0794 3.4189 2.0947 4.1996 3.4093 4.2233 4.5668 5.5145 2.3119 6.6780 4.1846 2.3244 5.2443 4.8126 6.4221
H14 2.0946 5.6650 3.4189 1.0794 4.1996 2.0947 4.2233 3.4093 5.5145 4.5668 2.3119 6.6780 4.1846 5.2443 2.3244 6.4221 4.8126
H15 3.4124 4.0008 2.0959 4.2041 1.0816 4.2297 2.0888 3.4935 2.6686 4.3795 4.1814 4.8624 2.3244 5.2443 5.2812 2.5980 5.4379
H16 3.4124 4.0008 4.2041 2.0959 4.2297 1.0816 3.4935 2.0888 4.3795 2.6686 4.1814 4.8624 5.2443 2.3244 5.2812 5.4379 2.5980
H17 5.1862 2.2075 4.2256 5.3594 2.8396 4.6631 2.1997 3.3549 1.0759 3.3203 6.1851 2.6473 4.8126 6.4221 2.5980 5.4379 4.3213
H18 5.1862 2.2075 5.3594 4.2256 4.6631 2.8396 3.3549 2.1997 3.3203 1.0759 6.1851 2.6473 6.4221 4.8126 5.4379 2.5980 4.3213
Maximum atom distance is 7.3251Å 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 128.595 C1 C4 C6 128.595
C2 C9 C7 108.308 C2 C10 C8 108.308
C3 C1 C4 129.972 C3 C5 C7 129.002
C4 C6 C8 129.002 C5 C7 C8 127.417
C5 C7 C9 125.948 C6 C8 C7 127.417
C6 C8 C10 125.948 C7 C8 C10 106.636
C8 C7 C9 106.636 C9 C2 C10 110.112
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.654 C1 C4 H14 115.654
C2 C9 H17 126.334 C2 C10 H18 126.334
C3 C1 H11 115.014 C3 C5 H15 115.694
C4 C1 H11 115.014 C4 C6 H16 115.694
C5 C3 H13 115.750 C6 C4 H14 115.750
C7 C5 H15 115.304 C7 C9 H17 125.358
C8 C6 H16 115.304 C8 C10 H18 125.358
C9 C2 H12 124.944 C10 C2 H12 124.944

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