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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

wB97X-D/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6821 -1.8399 0.0000   -0.6855 -1.8386 -0.0000
C2 0.0000 -0.8529 0.0000   -0.0016 -0.8529 0.0000
C3 0.7590 0.3977 0.0000   0.7597 0.3962 0.0000
C4 -0.1451 1.6358 0.0000   -0.1420 1.6361 -0.0000
H5 -1.3024 -2.7036 0.0000   -1.3075 -2.7011 -0.0000
H6 1.4132 0.4123 0.8781   1.4140 0.4097 0.8781
H7 1.4132 0.4123 -0.8781   1.4140 0.4097 -0.8780
H8 0.4596 2.5457 0.0000   0.4644 2.5448 0.0000
H9 -0.7873 1.6447 -0.8829   -0.7842 1.6461 -0.8829
H10 -0.7873 1.6447 0.8829   -0.7842 1.6461 0.8829
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1997 2.6614 3.5170 1.0634 3.1990 3.1990 4.5318 3.5962 3.5962
C2 1.1997 1.4629 2.4930 2.2630 2.0902 2.0902 3.4296 2.7636 2.7636
C3 2.6614 1.4629 1.5331 3.7238 1.0951 1.0951 2.1688 2.1738 2.1738
C4 3.5170 2.4930 1.5331 4.4911 2.1671 2.1671 1.0925 1.0918 1.0918
H5 1.0634 2.2630 3.7238 4.4911 4.2255 4.2255 5.5371 4.4668 4.4668
H6 3.1990 2.0902 1.0951 2.1671 4.2255 1.7561 2.4963 3.0760 2.5221
H7 3.1990 2.0902 1.0951 2.1671 4.2255 1.7561 2.4963 2.5221 3.0760
H8 4.5318 3.4296 2.1688 1.0925 5.5371 2.4963 2.4963 1.7738 1.7738
H9 3.5962 2.7636 2.1738 1.0918 4.4668 3.0760 2.5221 1.7738 1.7659
H10 3.5962 2.7636 2.1738 1.0918 4.4668 2.5221 3.0760 1.7738 1.7659
Maximum atom distance is 5.5371Å 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 176.605 C2 C3 C4 112.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 178.961 C2 C3 H6 108.750
C2 C3 H7 108.750 C3 C4 H8 110.258
C3 C4 H9 110.696 C3 C4 H10 110.696
C4 C3 H6 109.966 C4 C3 H7 109.966
H6 C3 H7 106.604 H8 C4 H9 108.592
H8 C4 H10 108.592 H9 C4 H10 107.931

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