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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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.5356   -2.5356 0.0000 0.0000
C2 0.0000 0.0000 2.7450   2.7450 0.0000 0.0000
C3 0.0000 1.2824 -1.9350   -1.9350 1.2824 0.0000
C4 0.0000 -1.2824 -1.9350   -1.9350 -1.2824 0.0000
C5 0.0000 1.6155 -0.5588   -0.5588 1.6155 0.0000
C6 0.0000 -1.6155 -0.5588   -0.5588 -1.6155 0.0000
C7 0.0000 0.7588 0.5598   0.5598 0.7588 0.0000
C8 0.0000 -0.7588 0.5598   0.5598 -0.7588 0.0000
C9 0.0000 1.1646 1.9261   1.9261 1.1646 0.0000
C10 0.0000 -1.1646 1.9261   1.9261 -1.1646 0.0000
H11 0.0000 0.0000 -3.6271   -3.6271 0.0000 0.0000
H12 0.0000 0.0000 3.8309   3.8309 0.0000 0.0000
H13 0.0000 2.1266 -2.6244   -2.6244 2.1266 0.0000
H14 0.0000 -2.1266 -2.6244   -2.6244 -2.1266 0.0000
H15 0.0000 2.6837 -0.3309   -0.3309 2.6837 0.0000
H16 0.0000 -2.6837 -0.3309   -0.3309 -2.6837 0.0000
H17 0.0000 2.1925 2.2731   2.2731 2.1925 0.0000
H18 0.0000 -2.1925 2.2731   2.2731 -2.1925 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 5.2806 1.4160 1.4160 2.5529 2.5529 3.1871 3.1871 4.6112 4.6112 1.0915 6.3665 2.1284 2.1284 3.4732 3.4732 5.2850 5.2850
C2 5.2806 4.8526 4.8526 3.6777 3.6777 2.3132 2.3132 1.4237 1.4237 6.3721 1.0858 5.7752 5.7752 4.0821 4.0821 2.2427 2.2427
C3 1.4160 4.8526 2.5647 1.4159 3.2080 2.5492 3.2234 3.8629 4.5712 2.1231 5.9068 1.0899 3.4780 2.1300 4.2782 4.3054 5.4574
C4 1.4160 4.8526 2.5647 3.2080 1.4159 3.2234 2.5492 4.5712 3.8629 2.1231 5.9068 3.4780 1.0899 4.2782 2.1300 5.4574 4.3054
C5 2.5529 3.6777 1.4159 3.2080 3.2310 1.4090 2.6246 2.5255 3.7288 3.4676 4.6775 2.1278 4.2743 1.0923 4.3053 2.8901 4.7456
C6 2.5529 3.6777 3.2080 1.4159 3.2310 2.6246 1.4090 3.7288 2.5255 3.4676 4.6775 4.2743 2.1278 4.3053 1.0923 4.7456 2.8901
C7 3.1871 2.3132 2.5492 3.2234 1.4090 2.6246 1.5175 1.4253 2.3593 4.2551 3.3579 3.4655 4.2970 2.1210 3.5558 2.2341 3.4125
C8 3.1871 2.3132 3.2234 2.5492 2.6246 1.4090 1.5175 2.3593 1.4253 4.2551 3.3579 4.2970 3.4655 3.5558 2.1210 3.4125 2.2341
C9 4.6112 1.4237 3.8629 4.5712 2.5255 3.7288 1.4253 2.3593 2.3293 5.6740 2.2326 4.6510 5.6159 2.7206 4.4614 1.0849 3.3750
C10 4.6112 1.4237 4.5712 3.8629 3.7288 2.5255 2.3593 1.4253 2.3293 5.6740 2.2326 5.6159 4.6510 4.4614 2.7206 3.3750 1.0849
H11 1.0915 6.3721 2.1231 2.1231 3.4676 3.4676 4.2551 4.2551 5.6740 5.6740 7.4579 2.3511 2.3511 4.2506 4.2506 6.2944 6.2944
H12 6.3665 1.0858 5.9068 5.9068 4.6775 4.6775 3.3579 3.3579 2.2326 2.2326 7.4579 6.7965 6.7965 4.9520 4.9520 2.6895 2.6895
H13 2.1284 5.7752 1.0899 3.4780 2.1278 4.2743 3.4655 4.2970 4.6510 5.6159 2.3511 6.7965 4.2532 2.3602 5.3291 4.8980 6.5299
H14 2.1284 5.7752 3.4780 1.0899 4.2743 2.1278 4.2970 3.4655 5.6159 4.6510 2.3511 6.7965 4.2532 5.3291 2.3602 6.5299 4.8980
H15 3.4732 4.0821 2.1300 4.2782 1.0923 4.3053 2.1210 3.5558 2.7206 4.4614 4.2506 4.9520 2.3602 5.3291 5.3675 2.6499 5.5280
H16 3.4732 4.0821 4.2782 2.1300 4.3053 1.0923 3.5558 2.1210 4.4614 2.7206 4.2506 4.9520 5.3291 2.3602 5.3675 5.5280 2.6499
H17 5.2850 2.2427 4.3054 5.4574 2.8901 4.7456 2.2341 3.4125 1.0849 3.3750 6.2944 2.6895 4.8980 6.5299 2.6499 5.5280 4.3850
H18 5.2850 2.2427 5.4574 4.3054 4.7456 2.8901 3.4125 2.2341 3.3750 1.0849 6.2944 2.6895 6.5299 4.8980 5.5280 2.6499 4.3850
Maximum atom distance is 7.4579Å 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 128.704 C1 C4 C6 128.704
C2 C9 C7 108.569 C2 C10 C8 108.569
C3 C1 C4 129.808 C3 C5 C7 128.944
C4 C6 C8 128.944 C5 C7 C8 127.448
C5 C7 C9 126.007 C6 C8 C7 127.448
C6 C8 C10 126.007 C7 C8 C10 106.545
C8 C7 C9 106.545 C9 C2 C10 109.772
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.669 C1 C4 H14 115.669
C2 C9 H17 126.229 C2 C10 H18 126.229
C3 C1 H11 115.096 C3 C5 H15 115.654
C4 C1 H11 115.096 C4 C6 H16 115.654
C5 C3 H13 115.626 C6 C4 H14 115.626
C7 C5 H15 115.402 C7 C9 H17 125.202
C8 C6 H16 115.402 C8 C10 H18 125.202
C9 C2 H12 125.114 C10 C2 H12 125.114

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