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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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5977 -0.5639 0.0000   -0.4725 0.6723 0.0000
C2 0.0000 0.7616 0.0000   0.7538 -0.1090 0.0000
C3 -0.1096 -1.7099 0.0000   -1.7080 0.1363 0.0000
C4 -0.4825 1.8688 0.0000   1.7805 -0.7451 0.0000
H5 1.6997 -0.5961 0.0000   -0.3467 1.7675 0.0000
H6 0.3903 -2.6863 0.0000   -2.6027 0.7708 0.0000
H7 -1.2065 -1.7150 0.0000   -1.8701 -0.9486 0.0000
H8 -0.9170 2.8575 0.0000   2.6968 -1.3166 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4540 1.3467 2.6618 1.1025 2.1325 2.1402 3.7417
C2 1.4540 2.4739 1.2078 2.1754 3.4699 2.7549 2.2878
C3 1.3467 2.4739 3.5981 2.1246 1.0969 1.0970 4.6382
C4 2.6618 1.2078 3.5981 3.2921 4.6380 3.6563 1.0799
H5 1.1025 2.1754 2.1246 3.2921 2.4664 3.1142 4.3330
H6 2.1325 3.4699 1.0969 4.6380 2.4664 1.8690 5.6958
H7 2.1402 2.7549 1.0970 3.6563 3.1142 1.8690 4.5817
H8 3.7417 2.2878 4.6382 1.0799 4.3330 5.6958 4.5817
Maximum atom distance is 5.6958Å 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 179.276 C2 C1 C3 124.046
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 121.206 C1 C3 H7 121.952
C2 C1 H5 115.945 C2 C4 H8 179.826
C3 C1 H5 120.009 H6 C3 H7 116.843

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