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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6488 -1.8681 0.0000   -1.9562 -0.2898 0.0000
C2 0.0000 -0.8482 0.0000   -0.8333 0.1579 0.0000
C3 0.7493 0.4118 0.0000   0.5440 0.6595 0.0000
C4 -0.1657 1.6440 0.0000   1.5844 -0.4688 0.0000
H5 -1.2340 -2.7602 0.0000   -2.9417 -0.6987 0.0000
H6 1.4036 0.4321 0.8789   0.6858 1.2987 0.8789
H7 1.4036 0.4321 -0.8789   0.6858 1.2987 -0.8789
H8 0.4342 2.5586 0.0000   2.5947 -0.0496 0.0000
H9 -0.8078 1.6502 -0.8848   1.4710 -1.1008 -0.8848
H10 -0.8078 1.6502 0.8848   1.4710 -1.1008 0.8848
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2088 2.6744 3.5451 1.0669 3.2056 3.2056 4.5572 3.6313 3.6313
C2 1.2088 1.4659 2.4977 2.2757 2.0933 2.0933 3.4343 2.7707 2.7707
C3 2.6744 1.4659 1.5348 3.7410 1.0959 1.0959 2.1698 2.1774 2.1774
C4 3.5451 2.4977 1.5348 4.5319 2.1689 2.1689 1.0938 1.0932 1.0932
H5 1.0669 2.2757 3.7410 4.5319 4.2333 4.2333 5.5743 4.5184 4.5184
H6 3.2056 2.0933 1.0959 2.1689 4.2333 1.7578 2.4968 3.0797 2.5247
H7 3.2056 2.0933 1.0959 2.1689 4.2333 1.7578 2.4968 2.5247 3.0797
H8 4.5572 3.4343 2.1698 1.0938 5.5743 2.4968 2.4968 1.7750 1.7750
H9 3.6313 2.7707 2.1774 1.0932 4.5184 3.0797 2.5247 1.7750 1.7695
H10 3.6313 2.7707 2.1774 1.0932 4.5184 2.5247 3.0797 1.7750 1.7695
Maximum atom distance is 5.5743Å 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 178.277 C2 C3 C4 112.664
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.201 C2 C3 H6 108.733
C2 C3 H7 108.733 C3 C4 H8 110.141
C3 C4 H9 110.773 C3 C4 H10 110.773
C4 C3 H6 109.941 C4 C3 H7 109.941
H6 C3 H7 106.636 H8 C4 H9 108.507
H8 C4 H10 108.507 H9 C4 H10 108.063

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