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 C6H5CCH (phenylacetylene) 1A1 C2V

1910171554
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H INChIKey=UEXCJVNBTNXOEH-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 0.5957   0.5957 0.0000 0.0000
C2 0.0000 0.0000 2.0204   2.0204 0.0000 0.0000
C3 0.0000 1.2145 -0.1191   -0.1191 1.2145 0.0000
C4 0.0000 -1.2145 -0.1191   -0.1191 -1.2145 0.0000
C5 0.0000 1.2090 -1.5118   -1.5118 1.2090 0.0000
C6 0.0000 -1.2090 -1.5118   -1.5118 -1.2090 0.0000
C7 0.0000 0.0000 -2.2125   -2.2125 0.0000 0.0000
C8 0.0000 0.0000 3.2326   3.2326 0.0000 0.0000
H9 0.0000 0.0000 4.2986   4.2986 0.0000 0.0000
H10 0.0000 2.1516 0.4302   0.4302 2.1516 0.0000
H11 0.0000 -2.1516 0.4302   0.4302 -2.1516 0.0000
H12 0.0000 2.1521 -2.0530   -2.0530 2.1521 0.0000
H13 0.0000 -2.1521 -2.0530   -2.0530 -2.1521 0.0000
H14 0.0000 0.0000 -3.2998   -3.2998 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4247 1.4092 1.4092 2.4297 2.4297 2.8083 2.6368 3.7028 2.1580 2.1580 3.4128 3.4128 3.8955
C2 1.4247 2.4601 2.4601 3.7334 3.7334 4.2329 1.2122 2.2782 2.6755 2.6755 4.6070 4.6070 5.3202
C3 1.4092 2.4601 2.4289 1.3927 2.7952 2.4202 3.5649 4.5815 1.0863 3.4106 2.1493 3.8825 3.4047
C4 1.4092 2.4601 2.4289 2.7952 1.3927 2.4202 3.5649 4.5815 3.4106 1.0863 3.8825 2.1493 3.4047
C5 2.4297 3.7334 1.3927 2.7952 2.4181 1.3974 4.8960 5.9348 2.1587 3.8814 1.0874 3.4044 2.1584
C6 2.4297 3.7334 2.7952 1.3927 2.4181 1.3974 4.8960 5.9348 3.8814 2.1587 3.4044 1.0874 2.1584
C7 2.8083 4.2329 2.4202 2.4202 1.3974 1.3974 5.4451 6.5111 3.4079 3.4079 2.1580 2.1580 1.0872
C8 2.6368 1.2122 3.5649 3.5649 4.8960 4.8960 5.4451 1.0660 3.5331 3.5331 5.7069 5.7069 6.5323
H9 3.7028 2.2782 4.5815 4.5815 5.9348 5.9348 6.5111 1.0660 4.4265 4.4265 6.7063 6.7063 7.5983
H10 2.1580 2.6755 1.0863 3.4106 2.1587 3.8814 3.4079 3.5331 4.4265 4.3032 2.4832 4.9688 4.3061
H11 2.1580 2.6755 3.4106 1.0863 3.8814 2.1587 3.4079 3.5331 4.4265 4.3032 4.9688 2.4832 4.3061
H12 3.4128 4.6070 2.1493 3.8825 1.0874 3.4044 2.1580 5.7069 6.7063 2.4832 4.9688 4.3042 2.4872
H13 3.4128 4.6070 3.8825 2.1493 3.4044 1.0874 2.1580 5.7069 6.7063 4.9688 2.4832 4.3042 2.4872
H14 3.8955 5.3202 3.4047 3.4047 2.1584 2.1584 1.0872 6.5323 7.5983 4.3061 4.3061 2.4872 2.4872
Maximum atom distance is 7.5983Å 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 120.256
C1 C4 C6 120.256 C2 C1 C3 120.479
C2 C1 C4 120.479 C3 C1 C4 119.042
C3 C5 C7 120.320 C4 C6 C7 120.320
C5 C7 C6 119.807
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.147 C1 C4 H11 119.147
C2 C8 H9 180.000 C3 C5 H12 119.629
C4 C6 H13 119.629 C5 C3 H10 120.597
C5 C7 H14 120.096 C6 C4 H11 120.597
C6 C7 H14 120.096 C7 C5 H12 120.052
C7 C6 H13 120.052

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