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Geometry for C6H5CCH (phenylacetylene) 1A1 C2V

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

MP2/CEP-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 0.6025   0.6025 0.0000 0.0000
C2 0.0000 0.0000 2.0785   2.0785 0.0000 0.0000
C3 0.0000 1.2533 -0.1233   -0.1233 1.2533 0.0000
C4 0.0000 -1.2533 -0.1233   -0.1233 -1.2533 0.0000
C5 0.0000 1.2476 -1.5618   -1.5618 1.2476 0.0000
C6 0.0000 -1.2476 -1.5618   -1.5618 -1.2476 0.0000
C7 0.0000 0.0000 -2.2848   -2.2848 0.0000 0.0000
C8 0.0000 0.0000 3.3577   3.3577 0.0000 0.0000
H9 0.0000 0.0000 4.4338   4.4338 0.0000 0.0000
H10 0.0000 2.1998 0.4349   0.4349 2.1998 0.0000
H11 0.0000 -2.1998 0.4349   0.4349 -2.1998 0.0000
H12 0.0000 2.2020 -2.1098   -2.1098 2.2020 0.0000
H13 0.0000 -2.2020 -2.1098   -2.1098 -2.2020 0.0000
H14 0.0000 0.0000 -3.3855   -3.3855 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4760 1.4483 1.4483 2.4982 2.4982 2.8873 2.7552 3.8312 2.2062 2.2062 3.4936 3.4936 3.9880
C2 1.4760 2.5335 2.5335 3.8482 3.8482 4.3633 1.2792 2.3552 2.7460 2.7460 4.7319 4.7319 5.4640
C3 1.4483 2.5335 2.5066 1.4385 2.8851 2.4986 3.6998 4.7263 1.0989 3.4979 2.2014 3.9856 3.4946
C4 1.4483 2.5335 2.5066 2.8851 1.4385 2.4986 3.6998 4.7263 3.4979 1.0989 3.9856 2.2014 3.4946
C5 2.4982 3.8482 1.4385 2.8851 2.4952 1.4420 5.0753 6.1240 2.2122 3.9839 1.1005 3.4928 2.2096
C6 2.4982 3.8482 2.8851 1.4385 2.4952 1.4420 5.0753 6.1240 3.9839 2.2122 3.4928 1.1005 2.2096
C7 2.8873 4.3633 2.4986 2.4986 1.4420 1.4420 5.6426 6.7186 3.4980 3.4980 2.2089 2.2089 1.1006
C8 2.7552 1.2792 3.6998 3.6998 5.0753 5.0753 5.6426 1.0760 3.6581 3.6581 5.8943 5.8943 6.7432
H9 3.8312 2.3552 4.7263 4.7263 6.1240 6.1240 6.7186 1.0760 4.5639 4.5639 6.9041 6.9041 7.8192
H10 2.2062 2.7460 1.0989 3.4979 2.2122 3.9839 3.4980 3.6581 4.5639 4.3996 2.5447 5.0844 4.4085
H11 2.2062 2.7460 3.4979 1.0989 3.9839 2.2122 3.4980 3.6581 4.5639 4.3996 5.0844 2.5447 4.4085
H12 3.4936 4.7319 2.2014 3.9856 1.1005 3.4928 2.2089 5.8943 6.9041 2.5447 5.0844 4.4039 2.5448
H13 3.4936 4.7319 3.9856 2.2014 3.4928 1.1005 2.2089 5.8943 6.9041 5.0844 2.5447 4.4039 2.5448
H14 3.9880 5.4640 3.4946 3.4946 2.2096 2.2096 1.1006 6.7432 7.8192 4.4085 4.4085 2.5448 2.5448
Maximum atom distance is 7.8192Å between atoms H9 and H14.
picture of phenylacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C8 180.000 C1 C3 C5 119.849
C1 C4 C6 119.849 C2 C1 C3 120.077
C2 C1 C4 120.077 C3 C1 C4 119.846
C3 C5 C7 120.322 C4 C6 C7 120.322
C5 C7 C6 119.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.389 C1 C4 H11 119.389
C2 C8 H9 180.000 C3 C5 H12 119.636
C4 C6 H13 119.636 C5 C3 H10 120.762
C5 C7 H14 120.094 C6 C4 H11 120.762
C6 C7 H14 120.094 C7 C5 H12 120.042
C7 C6 H13 120.042

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