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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/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5901   0.5901 0.0000 0.0000
C2 0.0000 0.0000 2.0203   2.0203 0.0000 0.0000
C3 0.0000 1.2148 -0.1184   -0.1184 1.2148 0.0000
C4 0.0000 -1.2148 -0.1184   -0.1184 -1.2148 0.0000
C5 0.0000 1.2099 -1.5134   -1.5134 1.2099 0.0000
C6 0.0000 -1.2099 -1.5134   -1.5134 -1.2099 0.0000
C7 0.0000 0.0000 -2.2145   -2.2145 0.0000 0.0000
C8 0.0000 0.0000 3.2409   3.2409 0.0000 0.0000
H9 0.0000 0.0000 4.3060   4.3060 0.0000 0.0000
H10 0.0000 2.1516 0.4318   0.4318 2.1516 0.0000
H11 0.0000 -2.1516 0.4318   0.4318 -2.1516 0.0000
H12 0.0000 2.1524 -2.0540   -2.0540 2.1524 0.0000
H13 0.0000 -2.1524 -2.0540   -2.0540 -2.1524 0.0000
H14 0.0000 0.0000 -3.3010   -3.3010 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4303 1.4063 1.4063 2.4266 2.4266 2.8045 2.6508 3.7159 2.1574 2.1574 3.4094 3.4094 3.8910
C2 1.4303 2.4597 2.4597 3.7351 3.7351 4.2348 1.2206 2.2857 2.6745 2.6745 4.6079 4.6079 5.3213
C3 1.4063 2.4597 2.4296 1.3950 2.7973 2.4226 3.5722 4.5882 1.0865 3.4111 2.1507 3.8839 3.4065
C4 1.4063 2.4597 2.4296 2.7973 1.3950 2.4226 3.5722 4.5882 3.4111 1.0865 3.8839 2.1507 3.4065
C5 2.4266 3.7351 1.3950 2.7973 2.4197 1.3983 4.9058 5.9438 2.1612 3.8837 1.0865 3.4054 2.1585
C6 2.4266 3.7351 2.7973 1.3950 2.4197 1.3983 4.9058 5.9438 3.8837 2.1612 3.4054 1.0865 2.1585
C7 2.8045 4.2348 2.4226 2.4226 1.3983 1.3983 5.4554 6.5205 3.4106 3.4106 2.1583 2.1583 1.0865
C8 2.6508 1.2206 3.5722 3.5722 4.9058 4.9058 5.4554 1.0651 3.5384 3.5384 5.7156 5.7156 6.5419
H9 3.7159 2.2857 4.5882 4.5882 5.9438 5.9438 6.5205 1.0651 4.4315 4.4315 6.7143 6.7143 7.6070
H10 2.1574 2.6745 1.0865 3.4111 2.1612 3.8837 3.4106 3.5384 4.4315 4.3032 2.4858 4.9703 4.3085
H11 2.1574 2.6745 3.4111 1.0865 3.8837 2.1612 3.4106 3.5384 4.4315 4.3032 4.9703 2.4858 4.3085
H12 3.4094 4.6079 2.1507 3.8839 1.0865 3.4054 2.1583 5.7156 6.7143 2.4858 4.9703 4.3047 2.4875
H13 3.4094 4.6079 3.8839 2.1507 3.4054 1.0865 2.1583 5.7156 6.7143 4.9703 2.4858 4.3047 2.4875
H14 3.8910 5.3213 3.4065 3.4065 2.1585 2.1585 1.0865 6.5419 7.6070 4.3085 4.3085 2.4875 2.4875
Maximum atom distance is 7.6070Å 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 120.048
C1 C4 C6 120.048 C2 C1 C3 120.251
C2 C1 C4 120.251 C3 C1 C4 119.498
C3 C5 C7 120.295 C4 C6 C7 120.295
C5 C7 C6 119.818
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.320 C1 C4 H11 119.320
C2 C8 H9 180.000 C3 C5 H12 119.634
C4 C6 H13 119.634 C5 C3 H10 120.633
C5 C7 H14 120.091 C6 C4 H11 120.633
C6 C7 H14 120.091 C7 C5 H12 120.072
C7 C6 H13 120.072

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