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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.4890   -2.4890 0.0000 0.0000
C2 0.0000 0.0000 2.6920   2.6920 0.0000 0.0000
C3 0.0000 1.2619 -1.9029   -1.9029 1.2619 0.0000
C4 0.0000 -1.2619 -1.9029   -1.9029 -1.2619 0.0000
C5 0.0000 1.5925 -0.5535   -0.5535 1.5925 0.0000
C6 0.0000 -1.5925 -0.5535   -0.5535 -1.5925 0.0000
C7 0.0000 0.7508 0.5554   0.5554 0.7508 0.0000
C8 0.0000 -0.7508 0.5554   0.5554 -0.7508 0.0000
C9 0.0000 1.1413 1.8959   1.8959 1.1413 0.0000
C10 0.0000 -1.1413 1.8959   1.8959 -1.1413 0.0000
H11 0.0000 0.0000 -3.5752   -3.5752 0.0000 0.0000
H12 0.0000 0.0000 3.7746   3.7746 0.0000 0.0000
H13 0.0000 2.0966 -2.5923   -2.5923 2.0966 0.0000
H14 0.0000 -2.0966 -2.5923   -2.5923 -2.0966 0.0000
H15 0.0000 2.6565 -0.3312   -0.3312 2.6565 0.0000
H16 0.0000 -2.6565 -0.3312   -0.3312 -2.6565 0.0000
H17 0.0000 2.1610 2.2457   2.2457 2.1610 0.0000
H18 0.0000 -2.1610 2.2457   2.2457 -2.1610 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 5.1810 1.3914 1.3914 2.5064 2.5064 3.1356 3.1356 4.5310 4.5310 1.0861 6.2636 2.0992 2.0992 3.4225 3.4225 5.2046 5.2046
C2 5.1810 4.7650 4.7650 3.6151 3.6151 2.2647 2.2647 1.3915 1.3915 6.2671 1.0826 5.6850 5.6850 4.0245 4.0245 2.2067 2.2067
C3 1.3914 4.7650 2.5238 1.3893 3.1573 2.5109 3.1772 3.8008 4.4952 2.0949 5.8160 1.0826 3.4285 2.1012 4.2219 4.2449 5.3784
C4 1.3914 4.7650 2.5238 3.1573 1.3893 3.1772 2.5109 4.4952 3.8008 2.0949 5.8160 3.4285 1.0826 4.2219 2.1012 5.3784 4.2449
C5 2.5064 3.6151 1.3893 3.1573 3.1849 1.3921 2.5924 2.4906 3.6706 3.4156 4.6117 2.1002 4.2150 1.0870 4.2548 2.8563 4.6823
C6 2.5064 3.6151 3.1573 1.3893 3.1849 2.5924 1.3921 3.6706 2.4906 3.4156 4.6117 4.2150 2.1002 4.2548 1.0870 4.6823 2.8563
C7 3.1356 2.2647 2.5109 3.1772 1.3921 2.5924 1.5016 1.3962 2.3188 4.1982 3.3056 3.4233 4.2445 2.1019 3.5208 2.2013 3.3669
C8 3.1356 2.2647 3.1772 2.5109 2.5924 1.3921 1.5016 2.3188 1.3962 4.1982 3.3056 4.2445 3.4233 3.5208 2.1019 3.3669 2.2013
C9 4.5310 1.3915 3.8008 4.4952 2.4906 3.6706 1.3962 2.3188 2.2826 5.5888 2.1982 4.5888 5.5343 2.6937 4.4027 1.0781 3.3208
C10 4.5310 1.3915 4.4952 3.8008 3.6706 2.4906 2.3188 1.3962 2.2826 5.5888 2.1982 5.5343 4.5888 4.4027 2.6937 3.3208 1.0781
H11 1.0861 6.2671 2.0949 2.0949 3.4156 3.4156 4.1982 4.1982 5.5888 5.5888 7.3497 2.3156 2.3156 4.1929 4.1929 6.2090 6.2090
H12 6.2636 1.0826 5.8160 5.8160 4.6117 4.6117 3.3056 3.3056 2.1982 2.1982 7.3497 6.7032 6.7032 4.8903 4.8903 2.6472 2.6472
H13 2.0992 5.6850 1.0826 3.4285 2.1002 4.2150 3.4233 4.2445 4.5888 5.5343 2.3156 6.7032 4.1933 2.3294 5.2635 4.8384 6.4447
H14 2.0992 5.6850 3.4285 1.0826 4.2150 2.1002 4.2445 3.4233 5.5343 4.5888 2.3156 6.7032 4.1933 5.2635 2.3294 6.4447 4.8384
H15 3.4225 4.0245 2.1012 4.2219 1.0870 4.2548 2.1019 3.5208 2.6937 4.4027 4.1929 4.8903 2.3294 5.2635 5.3130 2.6241 5.4634
H16 3.4225 4.0245 4.2219 2.1012 4.2548 1.0870 3.5208 2.1019 4.4027 2.6937 4.1929 4.8903 5.2635 2.3294 5.3130 5.4634 2.6241
H17 5.2046 2.2067 4.2449 5.3784 2.8563 4.6823 2.2013 3.3669 1.0781 3.3208 6.2090 2.6472 4.8384 6.4447 2.6241 5.4634 4.3221
H18 5.2046 2.2067 5.3784 4.2449 4.6823 2.8563 3.3669 2.2013 3.3208 1.0781 6.2090 2.6472 6.4447 4.8384 5.4634 2.6241 4.3221
Maximum atom distance is 7.3497Å 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 128.678 C1 C4 C6 128.678
C2 C9 C7 108.655 C2 C10 C8 108.655
C3 C1 C4 130.174 C3 C5 C7 129.036
C4 C6 C8 129.036 C5 C7 C8 127.199
C5 C7 C9 126.560 C6 C8 C7 127.199
C6 C8 C10 126.560 C7 C8 C10 106.241
C8 C7 C9 106.241 C9 C2 C10 110.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.535 C1 C4 H14 115.535
C2 C9 H17 126.173 C2 C10 H18 126.173
C3 C1 H11 114.913 C3 C5 H15 115.564
C4 C1 H11 114.913 C4 C6 H16 115.564
C5 C3 H13 115.787 C6 C4 H14 115.787
C7 C5 H15 115.400 C7 C9 H17 125.172
C8 C6 H16 115.400 C8 C10 H18 125.172
C9 C2 H12 124.896 C10 C2 H12 124.896

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