return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

mPW1PW91/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -2.5021   -2.5021 0.0000 0.0000
C2 0.0000 0.0000 2.7091   2.7091 0.0000 0.0000
C3 0.0000 1.2649 -1.9097   -1.9097 1.2649 0.0000
C4 0.0000 -1.2649 -1.9097   -1.9097 -1.2649 0.0000
C5 0.0000 1.5935 -0.5525   -0.5525 1.5935 0.0000
C6 0.0000 -1.5935 -0.5525   -0.5525 -1.5935 0.0000
C7 0.0000 0.7493 0.5527   0.5527 0.7493 0.0000
C8 0.0000 -0.7493 0.5527   0.5527 -0.7493 0.0000
C9 0.0000 1.1502 1.9017   1.9017 1.1502 0.0000
C10 0.0000 -1.1502 1.9017   1.9017 -1.1502 0.0000
H11 0.0000 0.0000 -3.5893   -3.5893 0.0000 0.0000
H12 0.0000 0.0000 3.7903   3.7903 0.0000 0.0000
H13 0.0000 2.1054 -2.5970   -2.5970 2.1054 0.0000
H14 0.0000 -2.1054 -2.5970   -2.5970 -2.1054 0.0000
H15 0.0000 2.6574 -0.3253   -0.3253 2.6574 0.0000
H16 0.0000 -2.6574 -0.3253   -0.3253 -2.6574 0.0000
H17 0.0000 2.1735 2.2477   2.2477 2.1735 0.0000
H18 0.0000 -2.1735 2.2477   2.2477 -2.1735 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 5.2112 1.3968 1.3968 2.5179 2.5179 3.1454 3.1454 4.5516 4.5516 1.0872 6.2925 2.1075 2.1075 3.4352 3.4352 5.2235 5.2235
C2 5.2112 4.7889 4.7889 3.6301 3.6301 2.2829 2.2829 1.4053 1.4053 6.2984 1.0812 5.7086 5.7086 4.0336 4.0336 2.2220 2.2220
C3 1.3968 4.7889 2.5298 1.3964 3.1642 2.5158 3.1813 3.8132 4.5122 2.1026 5.8388 1.0857 3.4397 2.1094 4.2303 4.2556 5.3951
C4 1.3968 4.7889 2.5298 3.1642 1.3964 3.1813 2.5158 4.5122 3.8132 2.1026 5.8388 3.4397 1.0857 4.2303 2.1094 5.3951 4.2556
C5 2.5179 3.6301 1.3964 3.1642 3.1869 1.3907 2.5904 2.4940 3.6812 3.4295 4.6260 2.1076 4.2263 1.0880 4.2570 2.8597 4.6938
C6 2.5179 3.6301 3.1642 1.3964 3.1869 2.5904 1.3907 3.6812 2.4940 3.4295 4.6260 4.2263 2.1076 4.2570 1.0880 4.6938 2.8597
C7 3.1454 2.2829 2.5158 3.1813 1.3907 2.5904 1.4987 1.4073 2.3298 4.2093 3.3232 3.4292 4.2509 2.1004 3.5181 2.2139 3.3788
C8 3.1454 2.2829 3.1813 2.5158 2.5904 1.3907 1.4987 2.3298 1.4073 4.2093 3.3232 4.2509 3.4292 3.5181 2.1004 3.3788 2.2139
C9 4.5516 1.4053 3.8132 4.5122 2.4940 3.6812 1.4073 2.3298 2.3004 5.6102 2.2113 4.5990 5.5532 2.6891 4.4111 1.0802 3.3417
C10 4.5516 1.4053 4.5122 3.8132 3.6812 2.4940 2.3298 1.4073 2.3004 5.6102 2.2113 5.5532 4.5990 4.4111 2.6891 3.3417 1.0802
H11 1.0872 6.2984 2.1026 2.1026 3.4295 3.4295 4.2093 4.2093 5.6102 5.6102 7.3797 2.3275 2.3275 4.2090 4.2090 6.2286 6.2286
H12 6.2925 1.0812 5.8388 5.8388 4.6260 4.6260 3.3232 3.3232 2.2113 2.2113 7.3797 6.7254 6.7254 4.8990 4.8990 2.6653 2.6653
H13 2.1075 5.7086 1.0857 3.4397 2.1076 4.2263 3.4292 4.2509 4.5990 5.5532 2.3275 6.7254 4.2108 2.3378 5.2769 4.8452 6.4638
H14 2.1075 5.7086 3.4397 1.0857 4.2263 2.1076 4.2509 3.4292 5.5532 4.5990 2.3275 6.7254 4.2108 5.2769 2.3378 6.4638 4.8452
H15 3.4352 4.0336 2.1094 4.2303 1.0880 4.2570 2.1004 3.5181 2.6891 4.4111 4.2090 4.8990 2.3378 5.2769 5.3148 2.6181 5.4734
H16 3.4352 4.0336 4.2303 2.1094 4.2570 1.0880 3.5181 2.1004 4.4111 2.6891 4.2090 4.8990 5.2769 2.3378 5.3148 5.4734 2.6181
H17 5.2235 2.2220 4.2556 5.3951 2.8597 4.6938 2.2139 3.3788 1.0802 3.3417 6.2286 2.6653 4.8452 6.4638 2.6181 5.4734 4.3470
H18 5.2235 2.2220 5.3951 4.2556 4.6938 2.8597 3.3788 2.2139 3.3417 1.0802 6.2286 2.6653 6.4638 4.8452 5.4734 2.6181 4.3470
Maximum atom distance is 7.3797Å 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 128.701 C1 C4 C6 128.701
C2 C9 C7 108.517 C2 C10 C8 108.517
C3 C1 C4 129.813 C3 C5 C7 129.022
C4 C6 C8 129.022 C5 C7 C8 127.370
C5 C7 C9 126.081 C6 C8 C7 127.370
C6 C8 C10 126.081 C7 C8 C10 106.549
C8 C7 C9 106.549 C9 C2 C10 109.867
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H13 115.633 C1 C4 H14 115.633
C2 C9 H17 126.253 C2 C10 H18 126.253
C3 C1 H11 115.094 C3 C5 H15 115.664
C4 C1 H11 115.094 C4 C6 H16 115.664
C5 C3 H13 115.665 C6 C4 H14 115.665
C7 C5 H15 115.314 C7 C9 H17 125.230
C8 C6 H16 115.314 C8 C10 H18 125.230
C9 C2 H12 125.066 C10 C2 H12 125.066

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