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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

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6050 -0.5358 0.0000   -0.4391 0.6784 0.0000
C2 0.0000 0.7957 0.0000   0.7867 -0.1193 0.0000
C3 -0.1202 -1.7031 0.0000   -1.7018 0.1364 0.0000
C4 -0.4775 1.9469 0.0000   1.8534 -0.7639 0.0000
H5 1.6995 -0.5754 0.0000   -0.3142 1.7665 0.0000
H6 0.3868 -2.6707 0.0000   -2.5825 0.7827 0.0000
H7 -1.2136 -1.6998 0.0000   -1.8625 -0.9451 0.0000
H8 -0.9017 2.9306 0.0000   2.7623 -1.3307 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4625 1.3742 2.7085 1.0953 2.1460 2.1592 3.7797
C2 1.4625 2.5017 1.2463 2.1837 3.4879 2.7750 2.3175
C3 1.3742 2.5017 3.6674 2.1408 1.0924 1.0934 4.6991
C4 2.7085 1.2463 3.6674 3.3319 4.6978 3.7203 1.0712
H5 1.0953 2.1837 2.1408 3.3319 2.4725 3.1226 4.3656
H6 2.1460 3.4879 1.0924 4.6978 2.4725 1.8719 5.7475
H7 2.1592 2.7750 1.0934 3.7203 3.1226 1.8719 4.6409
H8 3.7797 2.3175 4.6991 1.0712 4.3656 5.7475 4.6409
Maximum atom distance is 5.7475Å 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 178.094 C2 C1 C3 123.715
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.492 C1 C3 H7 121.681
C2 C1 H5 116.506 C2 C4 H8 179.197
C3 C1 H5 119.779 H6 C3 H7 117.827

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