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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

MP3=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 0.5855   0.5855 0.0000 0.0000
C2 0.0000 0.0000 2.0256   2.0256 0.0000 0.0000
C3 0.0000 1.2122 -0.1189   -0.1189 1.2122 0.0000
C4 0.0000 -1.2122 -0.1189   -0.1189 -1.2122 0.0000
C5 0.0000 1.2079 -1.5116   -1.5116 1.2079 0.0000
C6 0.0000 -1.2079 -1.5116   -1.5116 -1.2079 0.0000
C7 0.0000 0.0000 -2.2107   -2.2107 0.0000 0.0000
C8 0.0000 0.0000 3.2339   3.2339 0.0000 0.0000
H9 0.0000 0.0000 4.3009   4.3009 0.0000 0.0000
H10 0.0000 2.1492 0.4307   0.4307 2.1492 0.0000
H11 0.0000 -2.1492 0.4307   0.4307 -2.1492 0.0000
H12 0.0000 2.1504 -2.0523   -2.0523 2.1504 0.0000
H13 0.0000 -2.1504 -2.0523   -2.0523 -2.1504 0.0000
H14 0.0000 0.0000 -3.2974   -3.2974 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4401 1.4020 1.4020 2.4200 2.4200 2.7961 2.6484 3.7154 2.1547 2.1547 3.4032 3.4032 3.8829
C2 1.4401 2.4634 2.4634 3.7377 3.7377 4.2363 1.2083 2.2753 2.6763 2.6763 4.6101 4.6101 5.3230
C3 1.4020 2.4634 2.4244 1.3926 2.7922 2.4176 3.5652 4.5831 1.0863 3.4060 2.1489 3.8787 3.4017
C4 1.4020 2.4634 2.4244 2.7922 1.3926 2.4176 3.5652 4.5831 3.4060 1.0863 3.8787 2.1489 3.4017
C5 2.4200 3.7377 1.3926 2.7922 2.4158 1.3956 4.8967 5.9366 2.1583 3.8784 1.0866 3.4015 2.1560
C6 2.4200 3.7377 2.7922 1.3926 2.4158 1.3956 4.8967 5.9366 3.8784 2.1583 3.4015 1.0866 2.1560
C7 2.7961 4.2363 2.4176 2.4176 1.3956 1.3956 5.4445 6.5115 3.4052 3.4052 2.1562 2.1562 1.0867
C8 2.6484 1.2083 3.5652 3.5652 4.8967 4.8967 5.4445 1.0670 3.5322 3.5322 5.7068 5.7068 6.5312
H9 3.7154 2.2753 4.5831 4.5831 5.9366 5.9366 6.5115 1.0670 4.4269 4.4269 6.7072 6.7072 7.5983
H10 2.1547 2.6763 1.0863 3.4060 2.1583 3.8784 3.4052 3.5322 4.4269 4.2983 2.4830 4.9650 4.3032
H11 2.1547 2.6763 3.4060 1.0863 3.8784 2.1583 3.4052 3.5322 4.4269 4.2983 4.9650 2.4830 4.3032
H12 3.4032 4.6101 2.1489 3.8787 1.0866 3.4015 2.1562 5.7068 6.7072 2.4830 4.9650 4.3007 2.4848
H13 3.4032 4.6101 3.8787 2.1489 3.4015 1.0866 2.1562 5.7068 6.7072 4.9650 2.4830 4.3007 2.4848
H14 3.8829 5.3230 3.4017 3.4017 2.1560 2.1560 1.0867 6.5312 7.5983 4.3032 4.3032 2.4848 2.4848
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 119.985
C1 C4 C6 119.985 C2 C1 C3 120.162
C2 C1 C4 120.162 C3 C1 C4 119.677
C3 C5 C7 120.238 C4 C6 C7 120.238
C5 C7 C6 119.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.441 C1 C4 H11 119.441
C2 C8 H9 180.000 C3 C5 H12 119.668
C4 C6 H13 119.668 C5 C3 H10 120.574
C5 C7 H14 120.061 C6 C4 H11 120.574
C6 C7 H14 120.061 C7 C5 H12 120.094
C7 C6 H13 120.094

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