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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

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5924 -0.5599 0.0000   -0.4642 0.6701 0.0000
C2 0.0000 0.7471 0.0000   0.7386 -0.1127 0.0000
C3 -0.1150 -1.6956 0.0000   -1.6936 0.1420 0.0000
C4 -0.4703 1.8601 0.0000   1.7680 -0.7454 0.0000
H5 1.6776 -0.5892 0.0000   -0.3295 1.7472 0.0000
H6 0.3793 -2.6596 0.0000   -2.5720 0.7759 0.0000
H7 -1.1984 -1.6927 0.0000   -1.8540 -0.9295 0.0000
H8 -0.9011 2.8312 0.0000   2.6630 -1.3177 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4350 1.3380 2.6431 1.0856 2.1105 2.1190 3.7055
C2 1.4350 2.4454 1.2083 2.1448 3.4278 2.7182 2.2706
C3 1.3380 2.4454 3.5735 2.1065 1.0833 1.0834 4.5946
C4 2.6431 1.2083 3.5735 3.2577 4.5989 3.6266 1.0624
H5 1.0856 2.1448 2.1065 3.2577 2.4438 3.0804 4.2836
H6 2.1105 3.4278 1.0833 4.5989 2.4438 1.8504 5.6382
H7 2.1190 2.7182 1.0834 3.6266 3.0804 1.8504 4.5337
H8 3.7055 2.2706 4.5946 1.0624 4.2836 5.6382 4.5337
Maximum atom distance is 5.6382Å 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 178.526 C2 C1 C3 123.700
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.939 C1 C3 H7 121.763
C2 C1 H5 115.928 C2 C4 H8 178.987
C3 C1 H5 120.371 H6 C3 H7 117.298

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