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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

CCSD(T)/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 -2.5110   -2.5110 0.0000 0.0000
C2 0.0000 0.0000 2.7162   2.7162 0.0000 0.0000
C3 0.0000 1.2718 -1.9162   -1.9162 1.2718 0.0000
C4 0.0000 -1.2718 -1.9162   -1.9162 -1.2718 0.0000
C5 0.0000 1.6034 -0.5523   -0.5523 1.6034 0.0000
C6 0.0000 -1.6034 -0.5523   -0.5523 -1.6034 0.0000
C7 0.0000 0.7520 0.5554   0.5554 0.7520 0.0000
C8 0.0000 -0.7520 0.5554   0.5554 -0.7520 0.0000
C9 0.0000 1.1541 1.9063   1.9063 1.1541 0.0000
C10 0.0000 -1.1541 1.9063   1.9063 -1.1541 0.0000
H11 0.0000 0.0000 -3.6043   -3.6043 0.0000 0.0000
H12 0.0000 0.0000 3.8056   3.8056 0.0000 0.0000
H13 0.0000 2.1169 -2.6083   -2.6083 2.1169 0.0000
H14 0.0000 -2.1169 -2.6083   -2.6083 -2.1169 0.0000
H15 0.0000 2.6738 -0.3221   -0.3221 2.6738 0.0000
H16 0.0000 -2.6738 -0.3221   -0.3221 -2.6738 0.0000
H17 0.0000 2.1851 2.2549   2.2549 2.1851 0.0000
H18 0.0000 -2.1851 2.2549   2.2549 -2.1851 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 5.2272 1.4040 1.4040 2.5312 2.5312 3.1572 3.1572 4.5656 4.5656 1.0934 6.3166 2.1191 2.1191 3.4555 3.4555 5.2429 5.2429
C2 5.2272 4.8038 4.8038 3.6407 3.6407 2.2879 2.2879 1.4099 1.4099 6.3205 1.0894 5.7299 5.7299 4.0473 4.0473 2.2332 2.2332
C3 1.4040 4.8038 2.5436 1.4036 3.1823 2.5256 3.1944 3.8243 4.5273 2.1136 5.8615 1.0923 3.4586 2.1229 4.2555 4.2699 5.4174
C4 1.4040 4.8038 2.5436 3.1823 1.4036 3.1944 2.5256 4.5273 3.8243 2.1136 5.8615 3.4586 1.0923 4.2555 2.1229 5.4174 4.2699
C5 2.5312 3.6407 1.4036 3.1823 3.2069 1.3971 2.6029 2.4994 3.6944 3.4475 4.6436 2.1191 4.2506 1.0949 4.2834 2.8669 4.7153
C6 2.5312 3.6407 3.1823 1.4036 3.2069 2.6029 1.3971 3.6944 2.4994 3.4475 4.6436 4.2506 2.1191 4.2834 1.0949 4.7153 2.8669
C7 3.1572 2.2879 2.5256 3.1944 1.3971 2.6029 1.5040 1.4095 2.3363 4.2271 3.3361 3.4455 4.2708 2.1127 3.5364 2.2231 3.3934
C8 3.1572 2.2879 3.1944 2.5256 2.6029 1.3971 1.5040 2.3363 1.4095 4.2271 3.3361 4.2708 3.4455 3.5364 2.1127 3.3934 2.2231
C9 4.5656 1.4099 3.8243 4.5273 2.4994 3.6944 1.4095 2.3363 2.3081 5.6302 2.2224 4.6162 5.5750 2.6973 4.4293 1.0884 3.3573
C10 4.5656 1.4099 4.5273 3.8243 3.6944 2.4994 2.3363 1.4095 2.3081 5.6302 2.2224 5.5750 4.6162 4.4293 2.6973 3.3573 1.0884
H11 1.0934 6.3205 2.1136 2.1136 3.4475 3.4475 4.2271 4.2271 5.6302 5.6302 7.4100 2.3395 2.3395 4.2335 4.2335 6.2534 6.2534
H12 6.3166 1.0894 5.8615 5.8615 4.6436 4.6436 3.3361 3.3361 2.2224 2.2224 7.4100 6.7543 6.7543 4.9181 4.9181 2.6794 2.6794
H13 2.1191 5.7299 1.0923 3.4586 2.1191 4.2506 3.4455 4.2708 4.6162 5.5750 2.3395 6.7543 4.2337 2.3531 5.3082 4.8637 6.4929
H14 2.1191 5.7299 3.4586 1.0923 4.2506 2.1191 4.2708 3.4455 5.5750 4.6162 2.3395 6.7543 4.2337 5.3082 2.3531 6.4929 4.8637
H15 3.4555 4.0473 2.1229 4.2555 1.0949 4.2834 2.1127 3.5364 2.6973 4.4293 4.2335 4.9181 2.3531 5.3082 5.3476 2.6230 5.5000
H16 3.4555 4.0473 4.2555 2.1229 4.2834 1.0949 3.5364 2.1127 4.4293 2.6973 4.2335 4.9181 5.3082 2.3531 5.3476 5.5000 2.6230
H17 5.2429 2.2332 4.2699 5.4174 2.8669 4.7153 2.2231 3.3934 1.0884 3.3573 6.2534 2.6794 4.8637 6.4929 2.6230 5.5000 4.3701
H18 5.2429 2.2332 5.4174 4.2699 4.7153 2.8669 3.3934 2.2231 3.3573 1.0884 6.2534 2.6794 6.4929 4.8637 5.5000 2.6230 4.3701
Maximum atom distance is 7.4100Å 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 128.730 C1 C4 C6 128.730
C2 C9 C7 108.486 C2 C10 C8 108.486
C3 C1 C4 129.873 C3 C5 C7 128.786
C4 C6 C8 128.786 C5 C7 C8 127.548
C5 C7 C9 125.879 C6 C8 C7 127.548
C6 C8 C10 125.879 C7 C8 C10 106.573
C8 C7 C9 106.573 C9 C2 C10 109.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.617 C1 C4 H14 115.617
C2 C9 H17 126.259 C2 C10 H18 126.259
C3 C1 H11 115.063 C3 C5 H15 115.806
C4 C1 H11 115.063 C4 C6 H16 115.806
C5 C3 H13 115.653 C6 C4 H14 115.653
C7 C5 H15 115.409 C7 C9 H17 125.255
C8 C6 H16 115.409 C8 C10 H18 125.255
C9 C2 H12 125.060 C10 C2 H12 125.060

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