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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

mPW1PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5832 -0.5566 0.0000   -0.4639 0.6593 0.0000
C2 0.0000 0.7417 0.0000   0.7335 -0.1100 0.0000
C3 -0.1169 -1.6984 0.0000   -1.6970 0.1363 0.0000
C4 -0.4626 1.8637 0.0000   1.7745 -0.7339 0.0000
H5 1.6769 -0.5906 0.0000   -0.3353 1.7459 0.0000
H6 0.3920 -2.6627 0.0000   -2.5752 0.7826 0.0000
H7 -1.2075 -1.6978 0.0000   -1.8582 -0.9423 0.0000
H8 -0.8838 2.8486 0.0000   2.6860 -1.2965 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4233 1.3394 2.6366 1.0941 2.1149 2.1235 3.7077
C2 1.4233 2.4429 1.2136 2.1417 3.4270 2.7221 2.2847
C3 1.3394 2.4429 3.5789 2.1083 1.0903 1.0906 4.6112
C4 2.6366 1.2136 3.5789 3.2559 4.6064 3.6386 1.0711
H5 1.0941 2.1417 2.1083 3.2559 2.4382 3.0896 4.2877
H6 2.1149 3.4270 1.0903 4.6064 2.4382 1.8680 5.6570
H7 2.1235 2.7221 1.0906 3.6386 3.0896 1.8680 4.5579
H8 3.7077 2.2847 4.6112 1.0711 4.2877 5.6570 4.5579
Maximum atom distance is 5.6570Å 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 178.214 C2 C1 C3 124.293
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.665 C1 C3 H7 121.485
C2 C1 H5 115.974 C2 C4 H8 179.251
C3 C1 H5 119.733 H6 C3 H7 117.851

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