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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=FULL/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 0.5877   0.5877 0.0000 0.0000
C2 0.0000 0.0000 2.0176   2.0176 0.0000 0.0000
C3 0.0000 1.2124 -0.1196   -0.1196 1.2124 0.0000
C4 0.0000 -1.2124 -0.1196   -0.1196 -1.2124 0.0000
C5 0.0000 1.2072 -1.5113   -1.5113 1.2072 0.0000
C6 0.0000 -1.2072 -1.5113   -1.5113 -1.2072 0.0000
C7 0.0000 0.0000 -2.2107   -2.2107 0.0000 0.0000
C8 0.0000 0.0000 3.2395   3.2395 0.0000 0.0000
H9 0.0000 0.0000 4.3013   4.3013 0.0000 0.0000
H10 0.0000 2.1449 0.4284   0.4284 2.1449 0.0000
H11 0.0000 -2.1449 0.4284   0.4284 -2.1449 0.0000
H12 0.0000 2.1452 -2.0500   -2.0500 2.1452 0.0000
H13 0.0000 -2.1452 -2.0500   -2.0500 -2.1452 0.0000
H14 0.0000 0.0000 -3.2923   -3.2923 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4299 1.4036 1.4036 2.4213 2.4213 2.7984 2.6518 3.7137 2.1508 2.1508 3.3998 3.3998 3.8799
C2 1.4299 2.4571 2.4571 3.7296 3.7296 4.2283 1.2219 2.2837 2.6695 2.6695 4.5986 4.5986 5.3098
C3 1.4036 2.4571 2.4247 1.3917 2.7913 2.4172 3.5711 4.5841 1.0816 3.4017 2.1440 3.8729 3.3965
C4 1.4036 2.4571 2.4247 2.7913 1.3917 2.4172 3.5711 4.5841 3.4017 1.0816 3.8729 2.1440 3.3965
C5 2.4213 3.7296 1.3917 2.7913 2.4144 1.3952 4.9017 5.9366 2.1544 3.8729 1.0816 3.3954 2.1516
C6 2.4213 3.7296 2.7913 1.3917 2.4144 1.3952 4.9017 5.9366 3.8729 2.1544 3.3954 1.0816 2.1516
C7 2.7984 4.2283 2.4172 2.4172 1.3952 1.3952 5.4501 6.5120 3.4008 3.4008 2.1512 2.1512 1.0816
C8 2.6518 1.2219 3.5711 3.5711 4.9017 4.9017 5.4501 1.0619 3.5359 3.5359 5.7079 5.7079 6.5317
H9 3.7137 2.2837 4.5841 4.5841 5.9366 5.9366 6.5120 1.0619 4.4272 4.4272 6.7038 6.7038 7.5936
H10 2.1508 2.6695 1.0816 3.4017 2.1544 3.8729 3.4008 3.5359 4.4272 4.2899 2.4784 4.9545 4.2946
H11 2.1508 2.6695 3.4017 1.0816 3.8729 2.1544 3.4008 3.5359 4.4272 4.2899 4.9545 2.4784 4.2946
H12 3.3998 4.5986 2.1440 3.8729 1.0816 3.3954 2.1512 5.7079 6.7038 2.4784 4.9545 4.2903 2.4789
H13 3.3998 4.5986 3.8729 2.1440 3.3954 1.0816 2.1512 5.7079 6.7038 4.9545 2.4784 4.2903 2.4789
H14 3.8799 5.3098 3.3965 3.3965 2.1516 2.1516 1.0816 6.5317 7.5936 4.2946 4.2946 2.4789 2.4789
Maximum atom distance is 7.5936Å 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 120.044
C1 C4 C6 120.044 C2 C1 C3 120.257
C2 C1 C4 120.257 C3 C1 C4 119.487
C3 C5 C7 120.299 C4 C6 C7 120.299
C5 C7 C6 119.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.307 C1 C4 H11 119.307
C2 C8 H9 180.000 C3 C5 H12 119.657
C4 C6 H13 119.657 C5 C3 H10 120.649
C5 C7 H14 120.087 C6 C4 H11 120.649
C6 C7 H14 120.087 C7 C5 H12 120.043
C7 C6 H13 120.043

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