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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/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5922   0.0000 -0.0000 -0.5922
C2 0.0000 0.0000 2.0330   0.0000 -0.0000 -2.0330
C3 0.0000 1.2210 -0.1208   0.0000 -1.2210 0.1208
C4 0.0000 -1.2210 -0.1208   -0.0000 1.2210 0.1208
C5 0.0000 1.2163 -1.5237   -0.0000 -1.2163 1.5237
C6 0.0000 -1.2163 -1.5237   -0.0000 1.2163 1.5237
C7 0.0000 0.0000 -2.2292   -0.0000 0.0000 2.2292
C8 0.0000 0.0000 3.2680   0.0000 -0.0000 -3.2680
H9 0.0000 0.0000 4.3438   0.0000 -0.0000 -4.3438
H10 0.0000 2.1650 0.4334   0.0000 -2.1650 -0.4334
H11 0.0000 -2.1650 0.4334   -0.0000 2.1650 -0.4334
H12 0.0000 2.1662 -2.0683   -0.0000 -2.1662 2.0683
H13 0.0000 -2.1662 -2.0683   -0.0000 2.1662 2.0683
H14 0.0000 0.0000 -3.3241   -0.0000 0.0000 3.3241
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4407 1.4140 1.4140 2.4406 2.4406 2.8214 2.6757 3.7516 2.1709 2.1709 3.4309 3.4309 3.9163
C2 1.4407 2.4759 2.4759 3.7589 3.7589 4.2621 1.2350 2.3108 2.6919 2.6919 4.6382 4.6382 5.3571
C3 1.4140 2.4759 2.4421 1.4028 2.8122 2.4364 3.6021 4.6286 1.0947 3.4311 2.1647 3.9071 3.4281
C4 1.4140 2.4759 2.4421 2.8122 1.4028 2.4364 3.6021 4.6286 3.4311 1.0947 3.9071 2.1647 3.4281
C5 2.4406 3.7589 1.4028 2.8122 2.4326 1.4061 4.9436 5.9922 2.1749 3.9068 1.0950 3.4260 2.1727
C6 2.4406 3.7589 2.8122 1.4028 2.4326 1.4061 4.9436 5.9922 3.9068 2.1749 3.4260 1.0950 2.1727
C7 2.8214 4.2621 2.4364 2.4364 1.4061 1.4061 5.4971 6.5730 3.4317 3.4317 2.1721 2.1721 1.0949
C8 2.6757 1.2350 3.6021 3.6021 4.9436 4.9436 5.4971 1.0759 3.5668 3.5668 5.7592 5.7592 6.5920
H9 3.7516 2.3108 4.6286 4.6286 5.9922 5.9922 6.5730 1.0759 4.4698 4.4698 6.7681 6.7681 7.6679
H10 2.1709 2.6919 1.0947 3.4311 2.1749 3.9068 3.4317 3.5668 4.4698 4.3301 2.5017 5.0018 4.3366
H11 2.1709 2.6919 3.4311 1.0947 3.9068 2.1749 3.4317 3.5668 4.4698 4.3301 5.0018 2.5017 4.3366
H12 3.4309 4.6382 2.1647 3.9071 1.0950 3.4260 2.1721 5.7592 6.7681 2.5017 5.0018 4.3323 2.5039
H13 3.4309 4.6382 3.9071 2.1647 3.4260 1.0950 2.1721 5.7592 6.7681 5.0018 2.5017 4.3323 2.5039
H14 3.9163 5.3571 3.4281 3.4281 2.1727 2.1727 1.0949 6.5920 7.6679 4.3366 4.3366 2.5039 2.5039
Maximum atom distance is 7.6679Å 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 120.090
C1 C4 C6 120.090 C2 C1 C3 120.285
C2 C1 C4 120.285 C3 C1 C4 119.431
C3 C5 C7 120.310 C4 C6 C7 120.310
C5 C7 C6 119.769
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.298 C1 C4 H11 119.298
C2 C8 H9 180.000 C3 C5 H12 119.633
C4 C6 H13 119.633 C5 C3 H10 120.613
C5 C7 H14 120.116 C6 C4 H11 120.613
C6 C7 H14 120.116 C7 C5 H12 120.057
C7 C6 H13 120.057

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