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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.5003   -2.5003 0.0000 0.0000
C2 0.0000 0.0000 2.7038   2.7038 0.0000 0.0000
C3 0.0000 1.2645 -1.9082   -1.9082 1.2645 0.0000
C4 0.0000 -1.2645 -1.9082   -1.9082 -1.2645 0.0000
C5 0.0000 1.5917 -0.5510   -0.5510 1.5917 0.0000
C6 0.0000 -1.5917 -0.5510   -0.5510 -1.5917 0.0000
C7 0.0000 0.7476 0.5540   0.5540 0.7476 0.0000
C8 0.0000 -0.7476 0.5540   0.5540 -0.7476 0.0000
C9 0.0000 1.1484 1.8990   1.8990 1.1484 0.0000
C10 0.0000 -1.1484 1.8990   1.8990 -1.1484 0.0000
H11 0.0000 0.0000 -3.5898   -3.5898 0.0000 0.0000
H12 0.0000 0.0000 3.7892   3.7892 0.0000 0.0000
H13 0.0000 2.1074 -2.5964   -2.5964 2.1074 0.0000
H14 0.0000 -2.1074 -2.5964   -2.5964 -2.1074 0.0000
H15 0.0000 2.6578 -0.3220   -0.3220 2.6578 0.0000
H16 0.0000 -2.6578 -0.3220   -0.3220 -2.6578 0.0000
H17 0.0000 2.1756 2.2457   2.2457 2.1756 0.0000
H18 0.0000 -2.1756 2.2457   2.2457 -2.1756 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 5.2040 1.3962 1.3962 2.5166 2.5166 3.1444 3.1444 4.5467 4.5467 1.0895 6.2895 2.1096 2.1096 3.4363 3.4363 5.2208 5.2208
C2 5.2040 4.7822 4.7822 3.6231 3.6231 2.2760 2.2760 1.4024 1.4024 6.2935 1.0855 5.7038 5.7038 4.0273 4.0273 2.2233 2.2233
C3 1.3962 4.7822 2.5290 1.3961 3.1622 2.5159 3.1798 3.8090 4.5075 2.1039 5.8361 1.0882 3.4414 2.1112 4.2309 4.2527 5.3934
C4 1.3962 4.7822 2.5290 3.1622 1.3961 3.1798 2.5159 4.5075 3.8090 2.1039 5.8361 3.4414 1.0882 4.2309 2.1112 5.3934 4.2527
C5 2.5166 3.6231 1.3961 3.1622 3.1833 1.3905 2.5871 2.4897 3.6757 3.4304 4.6229 2.1095 4.2269 1.0904 4.2556 2.8570 4.6918
C6 2.5166 3.6231 3.1622 1.3961 3.1833 2.5871 1.3905 3.6757 2.4897 3.4304 4.6229 4.2269 2.1095 4.2556 1.0904 4.6918 2.8570
C7 3.1444 2.2760 2.5159 3.1798 1.3905 2.5871 1.4951 1.4034 2.3246 4.2107 3.3205 3.4314 4.2516 2.1015 3.5162 2.2138 3.3773
C8 3.1444 2.2760 3.1798 2.5159 2.5871 1.3905 1.4951 2.3246 1.4034 4.2107 3.3205 4.2516 3.4314 3.5162 2.1015 3.3773 2.2138
C9 4.5467 1.4024 3.8090 4.5075 2.4897 3.6757 1.4034 2.3246 2.2969 5.6076 2.2118 4.5966 5.5506 2.6853 4.4068 1.0841 3.3420
C10 4.5467 1.4024 4.5075 3.8090 3.6757 2.4897 2.3246 1.4034 2.2969 5.6076 2.2118 5.5506 4.5966 4.4068 2.6853 3.3420 1.0841
H11 1.0895 6.2935 2.1039 2.1039 3.4304 3.4304 4.2107 4.2107 5.6076 5.6076 7.3790 2.3298 2.3298 4.2121 4.2121 6.2278 6.2278
H12 6.2895 1.0855 5.8361 5.8361 4.6229 4.6229 3.3205 3.3205 2.2118 2.2118 7.3790 6.7244 6.7244 4.8955 4.8955 2.6675 2.6675
H13 2.1096 5.7038 1.0882 3.4414 2.1095 4.2269 3.4314 4.2516 4.5966 5.5506 2.3298 6.7244 4.2149 2.3400 5.2801 4.8426 6.4645
H14 2.1096 5.7038 3.4414 1.0882 4.2269 2.1095 4.2516 3.4314 5.5506 4.5966 2.3298 6.7244 4.2149 5.2801 2.3400 6.4645 4.8426
H15 3.4363 4.0273 2.1112 4.2309 1.0904 4.2556 2.1015 3.5162 2.6853 4.4068 4.2121 4.8955 2.3400 5.2801 5.3155 2.6126 5.4730
H16 3.4363 4.0273 4.2309 2.1112 4.2556 1.0904 3.5162 2.1015 4.4068 2.6853 4.2121 4.8955 5.2801 2.3400 5.3155 5.4730 2.6126
H17 5.2208 2.2233 4.2527 5.3934 2.8570 4.6918 2.2138 3.3773 1.0841 3.3420 6.2278 2.6675 4.8426 6.4645 2.6126 5.4730 4.3511
H18 5.2208 2.2233 5.3934 4.2527 4.6918 2.8570 3.3773 2.2138 3.3420 1.0841 6.2278 2.6675 6.4645 4.8426 5.4730 2.6126 4.3511
Maximum atom distance is 7.3790Å 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 128.641 C1 C4 C6 128.641
C2 C9 C7 108.424 C2 C10 C8 108.424
C3 C1 C4 129.824 C3 C5 C7 129.072
C4 C6 C8 129.072 C5 C7 C8 127.376
C5 C7 C9 126.028 C6 C8 C7 127.376
C6 C8 C10 126.028 C7 C8 C10 106.597
C8 C7 C9 106.597 C9 C2 C10 109.958
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.683 C1 C4 H14 115.683
C2 C9 H17 126.328 C2 C10 H18 126.328
C3 C1 H11 115.088 C3 C5 H15 115.674
C4 C1 H11 115.088 C4 C6 H16 115.674
C5 C3 H13 115.676 C6 C4 H14 115.676
C7 C5 H15 115.254 C7 C9 H17 125.248
C8 C6 H16 115.254 C8 C10 H18 125.248
C9 C2 H12 125.021 C10 C2 H12 125.021

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