return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

M06-2X/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6318 -1.8614 0.0000   -1.9477 -0.2657 0.0000
C2 0.0000 -0.8428 0.0000   -0.8274 0.1605 0.0000
C3 0.7461 0.4132 0.0000   0.5478 0.6537 0.0000
C4 -0.1781 1.6358 0.0000   1.5720 -0.4864 0.0000
H5 -1.1870 -2.7670 0.0000   -2.9424 -0.6383 0.0000
H6 1.4002 0.4391 0.8771   0.6978 1.2909 0.8771
H7 1.4002 0.4391 -0.8771   0.6978 1.2909 -0.8771
H8 0.4079 2.5574 0.0000   2.5883 -0.0867 0.0000
H9 -0.8192 1.6312 -0.8834   1.4453 -1.1149 -0.8834
H10 -0.8192 1.6312 0.8834   1.4453 -1.1149 0.8834
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1986 2.6595 3.5266 1.0622 3.1924 3.1924 4.5395 3.6075 3.6075
C2 1.1986 1.4609 2.4851 2.2608 2.0913 2.0913 3.4246 2.7518 2.7518
C3 2.6595 1.4609 1.5326 3.7216 1.0945 1.0945 2.1707 2.1711 2.1711
C4 3.5266 2.4851 1.5326 4.5169 2.1662 2.1662 1.0921 1.0915 1.0915
H5 1.0622 2.2608 3.7216 4.5169 4.2122 4.2122 5.5581 4.5011 4.5011
H6 3.1924 2.0913 1.0945 2.1662 4.2122 1.7542 2.4982 3.0734 2.5193
H7 3.1924 2.0913 1.0945 2.1662 4.2122 1.7542 2.4982 2.5193 3.0734
H8 4.5395 3.4246 2.1707 1.0921 5.5581 2.4982 2.4982 1.7731 1.7731
H9 3.6075 2.7518 2.1711 1.0915 4.5011 3.0734 2.5193 1.7731 1.7667
H10 3.6075 2.7518 2.1711 1.0915 4.5011 2.5193 3.0734 1.7731 1.7667
Maximum atom distance is 5.5581Å 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 178.897 C2 C3 C4 112.207
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 179.701 C2 C3 H6 109.000
C2 C3 H7 109.000 C3 C4 H8 110.467
C3 C4 H9 110.535 C3 C4 H10 110.535
C4 C3 H6 109.969 C4 C3 H7 109.969
H6 C3 H7 106.524 H8 C4 H9 108.587
H8 C4 H10 108.587 H9 C4 H10 108.057

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