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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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.4998   -2.4998 0.0000 0.0000
C2 0.0000 0.0000 2.7026   2.7026 0.0000 0.0000
C3 0.0000 1.2655 -1.9077   -1.9077 1.2655 0.0000
C4 0.0000 -1.2655 -1.9077   -1.9077 -1.2655 0.0000
C5 0.0000 1.5962 -0.5505   -0.5505 1.5962 0.0000
C6 0.0000 -1.5962 -0.5505   -0.5505 -1.5962 0.0000
C7 0.0000 0.7495 0.5533   0.5533 0.7495 0.0000
C8 0.0000 -0.7495 0.5533   0.5533 -0.7495 0.0000
C9 0.0000 1.1505 1.8989   1.8989 1.1505 0.0000
C10 0.0000 -1.1505 1.8989   1.8989 -1.1505 0.0000
H11 0.0000 0.0000 -3.5884   -3.5884 0.0000 0.0000
H12 0.0000 0.0000 3.7872   3.7872 0.0000 0.0000
H13 0.0000 2.1065 -2.5969   -2.5969 2.1065 0.0000
H14 0.0000 -2.1065 -2.5969   -2.5969 -2.1065 0.0000
H15 0.0000 2.6619 -0.3224   -0.3224 2.6619 0.0000
H16 0.0000 -2.6619 -0.3224   -0.3224 -2.6619 0.0000
H17 0.0000 2.1761 2.2476   2.2476 2.1761 0.0000
H18 0.0000 -2.1761 2.2476   2.2476 -2.1761 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 5.2023 1.3972 1.3972 2.5194 2.5194 3.1437 3.1437 4.5467 4.5467 1.0886 6.2870 2.1087 2.1087 3.4390 3.4390 5.2224 5.2224
C2 5.2023 4.7808 4.7808 3.6236 3.6236 2.2762 2.2762 1.4034 1.4034 6.2909 1.0846 5.7028 5.7028 4.0294 4.0294 2.2232 2.2232
C3 1.3972 4.7808 2.5311 1.3968 3.1672 2.5144 3.1807 3.8083 4.5086 2.1039 5.8338 1.0873 3.4417 2.1126 4.2353 4.2538 5.3955
C4 1.3972 4.7808 2.5311 3.1672 1.3968 3.1807 2.5144 4.5086 3.8083 2.1039 5.8338 3.4417 1.0873 4.2353 2.1126 5.3955 4.2538
C5 2.5194 3.6236 1.3968 3.1672 3.1923 1.3911 2.5924 2.4897 3.6802 3.4316 4.6221 2.1090 4.2305 1.0899 4.2642 2.8576 4.6968
C6 2.5194 3.6236 3.1672 1.3968 3.1923 2.5924 1.3911 3.6802 2.4897 3.4316 4.6221 4.2305 2.1090 4.2642 1.0899 4.6968 2.8576
C7 3.1437 2.2762 2.5144 3.1807 1.3911 2.5924 1.4991 1.4042 2.3283 4.2089 3.3196 3.4300 4.2521 2.1033 3.5220 2.2149 3.3809
C8 3.1437 2.2762 3.1807 2.5144 2.5924 1.3911 1.4991 2.3283 1.4042 4.2089 3.3196 4.2521 3.4300 3.5220 2.1033 3.3809 2.2149
C9 4.5467 1.4034 3.8083 4.5086 2.4897 3.6802 1.4042 2.3283 2.3010 5.6066 2.2111 4.5964 5.5516 2.6868 4.4124 1.0833 3.3449
C10 4.5467 1.4034 4.5086 3.8083 3.6802 2.4897 2.3283 1.4042 2.3010 5.6066 2.2111 5.5516 4.5964 4.4124 2.6868 3.3449 1.0833
H11 1.0886 6.2909 2.1039 2.1039 3.4316 3.4316 4.2089 4.2089 5.6066 5.6066 7.3756 2.3281 2.3281 4.2134 4.2134 6.2285 6.2285
H12 6.2870 1.0846 5.8338 5.8338 4.6221 4.6221 3.3196 3.3196 2.2111 2.2111 7.3756 6.7226 6.7226 4.8964 4.8964 2.6657 2.6657
H13 2.1087 5.7028 1.0873 3.4417 2.1090 4.2305 3.4300 4.2521 4.5964 5.5516 2.3281 6.7226 4.2129 2.3414 5.2831 4.8450 6.4660
H14 2.1087 5.7028 3.4417 1.0873 4.2305 2.1090 4.2521 3.4300 5.5516 4.5964 2.3281 6.7226 4.2129 5.2831 2.3414 6.4660 4.8450
H15 3.4390 4.0294 2.1126 4.2353 1.0899 4.2642 2.1033 3.5220 2.6868 4.4124 4.2134 4.8964 2.3414 5.2831 5.3238 2.6155 5.4783
H16 3.4390 4.0294 4.2353 2.1126 4.2642 1.0899 3.5220 2.1033 4.4124 2.6868 4.2134 4.8964 5.2831 2.3414 5.3238 5.4783 2.6155
H17 5.2224 2.2232 4.2538 5.3955 2.8576 4.6968 2.2149 3.3809 1.0833 3.3449 6.2285 2.6657 4.8450 6.4660 2.6155 5.4783 4.3523
H18 5.2224 2.2232 5.3955 4.2538 4.6968 2.8576 3.3809 2.2149 3.3449 1.0833 6.2285 2.6657 6.4660 4.8450 5.4783 2.6155 4.3523
Maximum atom distance is 7.3756Å 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 128.766 C1 C4 C6 128.766
C2 C9 C7 108.342 C2 C10 C8 108.342
C3 C1 C4 129.851 C3 C5 C7 128.820
C4 C6 C8 128.820 C5 C7 C8 127.488
C5 C7 C9 125.920 C6 C8 C7 127.488
C6 C8 C10 125.920 C7 C8 C10 106.592
C8 C7 C9 106.592 C9 C2 C10 110.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.586 C1 C4 H14 115.586
C2 C9 H17 126.293 C2 C10 H18 126.293
C3 C1 H11 115.074 C3 C5 H15 115.774
C4 C1 H11 115.074 C4 C6 H16 115.774
C5 C3 H13 115.648 C6 C4 H14 115.648
C7 C5 H15 115.406 C7 C9 H17 125.365
C8 C6 H16 115.406 C8 C10 H18 125.365
C9 C2 H12 124.934 C10 C2 H12 124.934

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