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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/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5939   0.5939 0.0000 0.0000
C2 0.0000 0.0000 2.0373   2.0373 0.0000 0.0000
C3 0.0000 1.2210 -0.1200   -0.1200 1.2210 0.0000
C4 0.0000 -1.2210 -0.1200   -0.1200 -1.2210 0.0000
C5 0.0000 1.2168 -1.5236   -1.5236 1.2168 0.0000
C6 0.0000 -1.2168 -1.5236   -1.5236 -1.2168 0.0000
C7 0.0000 0.0000 -2.2298   -2.2298 0.0000 0.0000
C8 0.0000 0.0000 3.2624   3.2624 0.0000 0.0000
H9 0.0000 0.0000 4.3270   4.3270 0.0000 0.0000
H10 0.0000 2.1603 0.4284   0.4284 2.1603 0.0000
H11 0.0000 -2.1603 0.4284   0.4284 -2.1603 0.0000
H12 0.0000 2.1596 -2.0640   -2.0640 2.1596 0.0000
H13 0.0000 -2.1596 -2.0640   -2.0640 -2.1596 0.0000
H14 0.0000 0.0000 -3.3164   -3.3164 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4434 1.4144 1.4144 2.4422 2.4422 2.8237 2.6685 3.7331 2.1666 2.1666 3.4247 3.4247 3.9103
C2 1.4434 2.4789 2.4789 3.7630 3.7630 4.2671 1.2252 2.2897 2.6935 2.6935 4.6351 4.6351 5.3537
C3 1.4144 2.4789 2.4421 1.4036 2.8130 2.4377 3.5961 4.6116 1.0876 3.4255 2.1587 3.8997 3.4217
C4 1.4144 2.4789 2.4421 2.8130 1.4036 2.4377 3.5961 4.6116 3.4255 1.0876 3.8997 2.1587 3.4217
C5 2.4422 3.7630 1.4036 2.8130 2.4336 1.4069 4.9383 5.9758 2.1681 3.9006 1.0867 3.4193 2.1667
C6 2.4422 3.7630 2.8130 1.4036 2.4336 1.4069 4.9383 5.9758 3.9006 2.1681 3.4193 1.0867 2.1667
C7 2.8237 4.2671 2.4377 2.4377 1.4069 1.4069 5.4922 6.5568 3.4253 3.4253 2.1659 2.1659 1.0866
C8 2.6685 1.2252 3.5961 3.5961 4.9383 4.9383 5.4922 1.0646 3.5635 3.5635 5.7476 5.7476 6.5788
H9 3.7331 2.2897 4.6116 4.6116 5.9758 5.9758 6.5568 1.0646 4.4571 4.4571 6.7460 6.7460 7.6434
H10 2.1666 2.6935 1.0876 3.4255 2.1681 3.9006 3.4253 3.5635 4.4571 4.3205 2.4924 4.9873 4.3232
H11 2.1666 2.6935 3.4255 1.0876 3.9006 2.1681 3.4253 3.5635 4.4571 4.3205 4.9873 2.4924 4.3232
H12 3.4247 4.6351 2.1587 3.8997 1.0867 3.4193 2.1659 5.7476 6.7460 2.4924 4.9873 4.3192 2.4965
H13 3.4247 4.6351 3.8997 2.1587 3.4193 1.0867 2.1659 5.7476 6.7460 4.9873 2.4924 4.3192 2.4965
H14 3.9103 5.3537 3.4217 3.4217 2.1667 2.1667 1.0866 6.5788 7.6434 4.3232 4.3232 2.4965 2.4965
Maximum atom distance is 7.6434Å 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 120.140
C1 C4 C6 120.140 C2 C1 C3 120.314
C2 C1 C4 120.314 C3 C1 C4 119.372
C3 C5 C7 120.304 C4 C6 C7 120.304
C5 C7 C6 119.740
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.405 C1 C4 H11 119.405
C2 C8 H9 180.000 C3 C5 H12 119.648
C4 C6 H13 119.648 C5 C3 H10 120.455
C5 C7 H14 120.130 C6 C4 H11 120.455
C6 C7 H14 120.130 C7 C5 H12 120.048
C7 C6 H13 120.048

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