return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5902 -0.5626 0.0000   -0.6462 0.4972 0.0000
C2 0.0000 0.7470 0.0000   0.7382 0.1142 0.0000
C3 -0.1194 -1.6945 0.0000   -1.6564 -0.3770 0.0000
C4 -0.4646 1.8606 0.0000   1.9098 -0.1747 0.0000
H5 1.6722 -0.5960 0.0000   -0.8446 1.5615 0.0000
H6 0.3735 -2.6563 0.0000   -2.6822 -0.0370 0.0000
H7 -1.2004 -1.6864 0.0000   -1.4831 -1.4441 0.0000
H8 -0.8828 2.8362 0.0000   2.9378 -0.4389 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4364 1.3359 2.6428 1.0826 2.1048 2.1140 3.7043
C2 1.4364 2.4444 1.2066 2.1447 3.4237 2.7134 2.2681
C3 1.3359 2.4444 3.5718 2.1016 1.0807 1.0811 4.5946
C4 2.6428 1.2066 3.5718 3.2559 4.5940 3.6225 1.0615
H5 1.0826 2.1447 2.1016 3.2559 2.4355 3.0727 4.2788
H6 2.1048 3.4237 1.0807 4.5940 2.4355 1.8487 5.6343
H7 2.1140 2.7134 1.0811 3.6225 3.0727 1.8487 4.5337
H8 3.7043 2.2681 4.5946 1.0615 4.2788 5.6343 4.5337
Maximum atom distance is 5.6343Å 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 178.385 C2 C1 C3 123.659
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.787 C1 C3 H7 121.651
C2 C1 H5 116.023 C2 C4 H8 179.439
C3 C1 H5 120.317 H6 C3 H7 117.561

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