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Geometry for C2H3CCH (1-Buten-3-yne) 1A' C1

1910171554
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 INChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N

wB97X-D/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5992 -0.5536 0.0000   -0.6432 0.5017 0.0000
C2 0.0000 0.7457 0.0000   0.7359 0.1207 0.0000
C3 -0.1016 -1.6895 0.0000   -1.6508 -0.3737 0.0000
C4 -0.4918 1.8477 0.0000   1.9029 -0.1864 0.0000
H5 1.6860 -0.5737 0.0000   -0.8389 1.5710 0.0000
H6 0.3958 -2.6533 0.0000   -2.6823 -0.0388 0.0000
H7 -1.1862 -1.6907 0.0000   -1.4764 -1.4441 0.0000
H8 -0.9302 2.8155 0.0000   2.9289 -0.4624 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4308 1.3347 2.6375 1.0870 2.1095 2.1167 3.7000
C2 1.4308 2.4373 1.2068 2.1409 3.4219 2.7098 2.2693
C3 1.3347 2.4373 3.5586 2.1073 1.0846 1.0845 4.5806
C4 2.6375 1.2068 3.5586 3.2567 4.5876 3.6058 1.0625
H5 1.0870 2.1409 2.1073 3.2567 2.4473 3.0817 4.2815
H6 2.1095 3.4219 1.0846 4.5876 2.4473 1.8518 5.6273
H7 2.1167 2.7098 1.0845 3.6058 3.0817 1.8518 4.5135
H8 3.7000 2.2693 4.5806 1.0625 4.2815 5.6273 4.5135
Maximum atom distance is 5.6273Å between atoms H6 and H8.
picture of 1-Buten-3-yne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 179.293 C2 C1 C3 123.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 121.027 C1 C3 H7 121.736
C2 C1 H5 115.818 C2 C4 H8 179.683
C3 C1 H5 120.616 H6 C3 H7 117.236

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