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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6366 -1.8908 0.0000   -1.7374 -0.9806 0.0000
C2 0.0000 -0.8459 0.0000   -0.8308 -0.1590 0.0000
C3 0.7401 0.4161 0.0000   0.2696 0.8051 0.0000
C4 -0.1722 1.6563 0.0000   1.6592 0.1421 0.0000
H5 -1.1939 -2.8146 0.0000   -2.5401 -1.7016 0.0000
H6 1.4109 0.4407 0.8869   0.1677 1.4686 0.8869
H7 1.4109 0.4407 -0.8869   0.1677 1.4686 -0.8869
H8 0.4349 2.5834 0.0000   2.4557 0.9126 0.0000
H9 -0.8250 1.6677 -0.8951   1.7930 -0.4969 -0.8951
H10 -0.8250 1.6677 0.8951   1.7930 -0.4969 0.8951
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2236 2.6864 3.5774 1.0789 3.2272 3.2272 4.6007 3.6741 3.6741
C2 1.2236 1.4629 2.5081 2.3025 2.1053 2.1053 3.4568 2.7928 2.7928
C3 2.6864 1.4629 1.5396 3.7653 1.1123 1.1123 2.1888 2.1948 2.1948
C4 3.5774 2.5081 1.5396 4.5861 2.1842 2.1842 1.1082 1.1079 1.1079
H5 1.0789 2.3025 3.7653 4.5861 4.2624 4.2624 5.6384 4.5856 4.5856
H6 3.2272 2.1053 1.1123 2.1842 4.2624 1.7738 2.5161 3.1113 2.5505
H7 3.2272 2.1053 1.1123 2.1842 4.2624 1.7738 2.5161 2.5505 3.1113
H8 4.6007 3.4568 2.1888 1.1082 5.6384 2.5161 2.5161 1.7964 1.7964
H9 3.6741 2.7928 2.1948 1.1079 4.5856 3.1113 2.5505 1.7964 1.7902
H10 3.6741 2.7928 2.1948 1.1079 4.5856 2.5505 3.1113 1.7964 1.7902
Maximum atom distance is 5.6384Å 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 179.037 C2 C3 C4 113.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.748 C2 C3 H6 108.916
C2 C3 H7 108.916 C3 C4 H8 110.447
C3 C4 H9 110.941 C3 C4 H10 110.941
C4 C3 H6 109.848 C4 C3 H7 109.848
H6 C3 H7 105.757 H8 C4 H9 108.311
H8 C4 H10 108.311 H9 C4 H10 107.785

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