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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

HF/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5884   0.5884 0.0000 0.0000
C2 0.0000 0.0000 2.0302   2.0302 0.0000 0.0000
C3 0.0000 1.2091 -0.1194   -0.1194 1.2091 0.0000
C4 0.0000 -1.2091 -0.1194   -0.1194 -1.2091 0.0000
C5 0.0000 1.2078 -1.5121   -1.5121 1.2078 0.0000
C6 0.0000 -1.2078 -1.5121   -1.5121 -1.2078 0.0000
C7 0.0000 0.0000 -2.2123   -2.2123 0.0000 0.0000
C8 0.0000 0.0000 3.2319   3.2319 0.0000 0.0000
H9 0.0000 0.0000 4.2847   4.2847 0.0000 0.0000
H10 0.0000 2.1352 0.4198   0.4198 2.1352 0.0000
H11 0.0000 -2.1352 0.4198   0.4198 -2.1352 0.0000
H12 0.0000 2.1379 -2.0448   -2.0448 2.1379 0.0000
H13 0.0000 -2.1379 -2.0448   -2.0448 -2.1379 0.0000
H14 0.0000 0.0000 -3.2843   -3.2843 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14
C1 1.4418 1.4011 1.4011 2.4230 2.4230 2.8007 2.6435 3.6964 2.1419 2.1419 3.3918 3.3918 3.8727
C2 1.4418 2.4663 2.4663 3.7426 3.7426 4.2425 1.2017 2.2545 2.6744 2.6744 4.6018 4.6018 5.3145
C3 1.4011 2.4663 2.4183 1.3927 2.7895 2.4171 3.5627 4.5671 1.0716 3.3876 2.1377 3.8614 3.3880
C4 1.4011 2.4663 2.4183 2.7895 1.3927 2.4171 3.5627 4.5671 3.3876 1.0716 3.8614 2.1377 3.3880
C5 2.4230 3.7426 1.3927 2.7895 2.4155 1.3961 4.8953 5.9213 2.1431 3.8611 1.0719 3.3879 2.1446
C6 2.4230 3.7426 2.7895 1.3927 2.4155 1.3961 4.8953 5.9213 3.8611 2.1431 3.3879 1.0719 2.1446
C7 2.8007 4.2425 2.4171 2.4171 1.3961 1.3961 5.4442 6.4970 3.3893 3.3893 2.1445 2.1445 1.0720
C8 2.6435 1.2017 3.5627 3.5627 4.8953 4.8953 5.4442 1.0529 3.5308 3.5308 5.6933 5.6933 6.5162
H9 3.6964 2.2545 4.5671 4.5671 5.9213 5.9213 6.4970 1.0529 4.4155 4.4155 6.6809 6.6809 7.5690
H10 2.1419 2.6744 1.0716 3.3876 2.1431 3.8611 3.3893 3.5308 4.4155 4.2705 2.4647 4.9330 4.2755
H11 2.1419 2.6744 3.3876 1.0716 3.8611 2.1431 3.3893 3.5308 4.4155 4.2705 4.9330 2.4647 4.2755
H12 3.3918 4.6018 2.1377 3.8614 1.0719 3.3879 2.1445 5.6933 6.6809 2.4647 4.9330 4.2759 2.4713
H13 3.3918 4.6018 3.8614 2.1377 3.3879 1.0719 2.1445 5.6933 6.6809 4.9330 2.4647 4.2759 2.4713
H14 3.8727 5.3145 3.3880 3.3880 2.1446 2.1446 1.0720 6.5162 7.5690 4.2755 4.2755 2.4713 2.4713
Maximum atom distance is 7.5690Å 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 120.286
C1 C4 C6 120.286 C2 C1 C3 120.343
C2 C1 C4 120.343 C3 C1 C4 119.315
C3 C5 C7 120.160 C4 C6 C7 120.160
C5 C7 C6 119.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H10 119.445 C1 C4 H11 119.445
C2 C8 H9 180.000 C3 C5 H12 119.742
C4 C6 H13 119.742 C5 C3 H10 120.269
C5 C7 H14 120.103 C6 C4 H11 120.269
C6 C7 H14 120.103 C7 C5 H12 120.098
C7 C6 H13 120.098

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