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Geometry for CHCCH2CH3 (1-Butyne) 1A' CS

1910171554
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 INChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N

PBEPBEultrafine/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6483 -1.8776 0.0000   -1.9680 -0.2699 0.0000
C2 0.0000 -0.8466 0.0000   -0.8303 0.1650 0.0000
C3 0.7592 0.4102 0.0000   0.5504 0.6647 0.0000
C4 -0.1769 1.6527 0.0000   1.5865 -0.4956 0.0000
H5 -1.2185 -2.7831 0.0000   -2.9672 -0.6526 0.0000
H6 1.4167 0.4420 0.8909   0.7097 1.3033 0.8909
H7 1.4167 0.4420 -0.8909   0.7097 1.3033 -0.8909
H8 0.4214 2.5803 0.0000   2.6129 -0.0896 0.0000
H9 -0.8203 1.6431 -0.8952   1.4517 -1.1248 -0.8952
H10 -0.8203 1.6431 0.8952   1.4517 -1.1248 0.8952
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2179 2.6861 3.5617 1.0701 3.2309 3.2309 4.5845 3.6368 3.6368
C2 1.2179 1.4683 2.5055 2.2880 2.1122 2.1122 3.4527 2.7699 2.7699
C3 2.6861 1.4683 1.5556 3.7562 1.1077 1.1077 2.1962 2.1946 2.1946
C4 3.5617 2.5055 1.5556 4.5565 2.1906 2.1906 1.1038 1.1025 1.1025
H5 1.0701 2.2880 3.7562 4.5565 4.2590 4.2590 5.6085 4.5333 4.5333
H6 3.2309 2.1122 1.1077 2.1906 4.2590 1.7819 2.5212 3.1043 2.5390
H7 3.2309 2.1122 1.1077 2.1906 4.2590 1.7819 2.5212 2.5390 3.1043
H8 4.5845 3.4527 2.1962 1.1038 5.6085 2.5212 2.5212 1.7949 1.7949
H9 3.6368 2.7699 2.1946 1.1025 4.5333 3.1043 2.5390 1.7949 1.7904
H10 3.6368 2.7699 2.1946 1.1025 4.5333 2.5390 3.1043 1.7949 1.7904
Maximum atom distance is 5.6085Å between atoms H5 and H8.
picture of 1-Butyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 178.976 C2 C3 C4 111.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.961 C2 C3 H6 109.357
C2 C3 H7 109.357 C3 C4 H8 110.186
C3 C4 H9 110.133 C3 C4 H10 110.133
C4 C3 H6 109.525 C4 C3 H7 109.525
H6 C3 H7 107.087 H8 C4 H9 108.885
H8 C4 H10 108.885 H9 C4 H10 108.580

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