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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

PBE1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5830 -0.5554 0.0000   -0.4620 0.6595 0.0000
C2 0.0000 0.7415 0.0000   0.7332 -0.1109 0.0000
C3 -0.1174 -1.6956 0.0000   -1.6941 0.1375 0.0000
C4 -0.4609 1.8604 0.0000   1.7706 -0.7339 0.0000
H5 1.6720 -0.5919 0.0000   -0.3353 1.7417 0.0000
H6 0.3857 -2.6576 0.0000   -2.5701 0.7787 0.0000
H7 -1.2032 -1.6970 0.0000   -1.8578 -0.9360 0.0000
H8 -0.8829 2.8407 0.0000   2.6768 -1.2977 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4220 1.3382 2.6317 1.0896 2.1115 2.1199 3.6990
C2 1.4220 2.4400 1.2101 2.1386 3.4210 2.7193 2.2773
C3 1.3382 2.4400 3.5726 2.1024 1.0856 1.0859 4.6005
C4 2.6317 1.2101 3.5726 3.2501 4.5967 3.6341 1.0673
H5 1.0896 2.1386 2.1024 3.2501 2.4335 3.0803 4.2791
H6 2.1115 3.4210 1.0856 4.5967 2.4335 1.8568 5.6428
H7 2.1199 2.7193 1.0859 3.6341 3.0803 1.8568 4.5490
H8 3.6990 2.2773 4.6005 1.0673 4.2791 5.6428 4.5490
Maximum atom distance is 5.6428Å 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 178.182 C2 C1 C3 124.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.831 C1 C3 H7 121.635
C2 C1 H5 116.127 C2 C4 H8 179.095
C3 C1 H5 119.641 H6 C3 H7 117.534

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