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Geometry for C8H6 (Calicene) 1A1 C2V

1910171554
InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H INChIKey=ZXWMPJFQZJXFQN-UHFFFAOYSA-N

B97D3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.0441   -0.0441 0.0000 0.0000
C2 0.0000 0.0000 1.3094   1.3094 0.0000 0.0000
C3 0.0000 0.6634 2.5698   2.5698 0.6634 0.0000
C4 0.0000 -0.6634 2.5698   2.5698 -0.6634 0.0000
C5 0.0000 1.1734 -0.9093   -0.9093 1.1734 0.0000
C6 0.0000 -1.1734 -0.9093   -0.9093 -1.1734 0.0000
C7 0.0000 0.7276 -2.2061   -2.2061 0.7276 0.0000
C8 0.0000 -0.7276 -2.2061   -2.2061 -0.7276 0.0000
H9 0.0000 1.5842 3.1370   3.1370 1.5842 0.0000
H10 0.0000 -1.5842 3.1370   3.1370 -1.5842 0.0000
H11 0.0000 2.2008 -0.5640   -0.5640 2.2008 0.0000
H12 0.0000 -2.2008 -0.5640   -0.5640 -2.2008 0.0000
H13 0.0000 1.3491 -3.0955   -3.0955 1.3491 0.0000
H14 0.0000 -1.3491 -3.0955   -3.0955 -1.3491 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.3535 2.6967 2.6967 1.4579 1.4579 2.2812 2.2812 3.5537 3.5537 2.2614 2.2614 3.3363 3.3363
C2 1.3535 1.4243 1.4243 2.5099 2.5099 3.5900 3.5900 2.4187 2.4187 2.8902 2.8902 4.6069 4.6069
C3 2.6967 1.4243 1.3268 3.5163 3.9342 4.7763 4.9743 1.0815 2.3181 3.4906 4.2455 5.7066 6.0121
C4 2.6967 1.4243 1.3268 3.9342 3.5163 4.9743 4.7763 2.3181 1.0815 4.2455 3.4906 6.0121 5.7066
C5 1.4579 2.5099 3.5163 3.9342 2.3467 1.3712 2.3011 4.0672 4.8967 1.0839 3.3918 2.1932 3.3379
C6 1.4579 2.5099 3.9342 3.5163 2.3467 2.3011 1.3712 4.8967 4.0672 3.3918 1.0839 3.3379 2.1932
C7 2.2812 3.5900 4.7763 4.9743 1.3712 2.3011 1.4552 5.4113 5.8218 2.2060 3.3574 1.0850 2.2591
C8 2.2812 3.5900 4.9743 4.7763 2.3011 1.3712 1.4552 5.8218 5.4113 3.3574 2.2060 2.2591 1.0850
H9 3.5537 2.4187 1.0815 2.3181 4.0672 4.8967 5.4113 5.8218 3.1684 3.7520 5.2938 6.2370 6.8883
H10 3.5537 2.4187 2.3181 1.0815 4.8967 4.0672 5.8218 5.4113 3.1684 5.2938 3.7520 6.8883 6.2370
H11 2.2614 2.8902 3.4906 4.2455 1.0839 3.3918 2.2060 3.3574 3.7520 5.2938 4.4016 2.6709 4.3600
H12 2.2614 2.8902 4.2455 3.4906 3.3918 1.0839 3.3574 2.2060 5.2938 3.7520 4.4016 4.3600 2.6709
H13 3.3363 4.6069 5.7066 6.0121 2.1932 3.3379 1.0850 2.2591 6.2370 6.8883 2.6709 4.3600 2.6982
H14 3.3363 4.6069 6.0121 5.7066 3.3379 2.1932 2.2591 1.0850 6.8883 6.2370 4.3600 2.6709 2.6982
Maximum atom distance is 6.8883Å between atoms H9 and H14.
picture of Calicene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 152.240 C1 C2 C4 152.240
C1 C5 C7 107.437 C1 C6 C8 107.437
C2 C1 C5 126.407 C2 C1 C6 126.407
C2 C3 C4 62.240 C2 C4 C3 62.240
C3 C2 C4 55.520 C5 C1 C6 107.187
C5 C7 C8 108.969 C6 C8 C7 108.969
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 125.015 C1 C6 H12 125.015
C2 C3 H9 149.393 C2 C4 H10 149.393
C3 C4 H10 148.367 C4 C3 H9 148.367
C5 C7 H13 126.088 C6 C8 H14 126.088
C7 C5 H11 127.548 C7 C8 H14 124.943
C8 C6 H12 127.548 C8 C7 H13 124.943

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