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 CH3CCH (propyne) 1A' C3V

1910171554
InChI=1S/C3H4/c1-3-2/h1H,2H3 INChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N

QCISD(T)/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2481   -1.2481 0.0000 -0.0000
C2 0.0000 0.0000 0.2185   0.2185 0.0000 0.0000
C3 0.0000 0.0000 1.4300   1.4300 0.0000 0.0000
H4 0.0000 0.0000 2.4928   2.4928 0.0000 0.0000
H5 0.0000 1.0214 -1.6316   -1.6316 -1.0214 -0.0000
H6 0.8846 -0.5107 -1.6316   -1.6316 0.5107 -0.8846
H7 -0.8846 -0.5107 -1.6316   -1.6316 0.5107 0.8846
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4666 2.6782 3.7410 1.0910 1.0910 1.0910
C2 1.4666 1.2116 2.2744 2.1133 2.1133 2.1133
C3 2.6782 1.2116 1.0628 3.2275 3.2275 3.2275
H4 3.7410 2.2744 1.0628 4.2490 4.2490 4.2490
H5 1.0910 2.1133 3.2275 4.2490 1.7691 1.7691
H6 1.0910 2.1133 3.2275 4.2490 1.7691 1.7691
H7 1.0910 2.1133 3.2275 4.2490 1.7691 1.7691
Maximum atom distance is 4.2490Å between atoms H4 and H6.
picture of propyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.577 C2 C1 H6 110.577
C2 C1 H7 110.577 C2 C3 H4 180.000
H5 C1 H6 108.343 H5 C1 H7 108.343
H6 C1 H7 108.343

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