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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5896 -0.5623 0.0000   -0.4725 0.6638 0.0000
C2 0.0000 0.7456 0.0000   0.7380 -0.1063 0.0000
C3 -0.1201 -1.6878 0.0000   -1.6877 0.1218 0.0000
C4 -0.4617 1.8550 0.0000   1.7702 -0.7214 0.0000
H5 1.6721 -0.6006 0.0000   -0.3561 1.7407 0.0000
H6 0.3675 -2.6520 0.0000   -2.5726 0.7418 0.0000
H7 -1.2008 -1.6795 0.0000   -1.8335 -0.9491 0.0000
H8 -0.8864 2.8291 0.0000   2.6738 -1.2806 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4347 1.3306 2.6360 1.0832 2.1015 2.1104 3.6986
C2 1.4347 2.4364 1.2016 2.1467 3.4175 2.7061 2.2642
C3 1.3306 2.4364 3.5592 2.0962 1.0805 1.0808 4.5814
C4 2.6360 1.2016 3.5592 3.2532 4.5827 3.6110 1.0627
H5 1.0832 2.1467 2.0962 3.2532 2.4311 3.0688 4.2789
H6 2.1015 3.4175 1.0805 4.5827 2.4311 1.8454 5.6227
H7 2.1104 2.7061 1.0808 3.6110 3.0688 1.8454 4.5195
H8 3.6986 2.2642 4.5814 1.0627 4.2789 5.6227 4.5195
Maximum atom distance is 5.6227Å 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 178.327 C2 C1 C3 123.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.940 C1 C3 H7 121.795
C2 C1 H5 116.296 C2 C4 H8 179.037
C3 C1 H5 120.206 H6 C3 H7 117.265

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