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Geometry for CH3CCH (propyne) 1A' C3V

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

B2PLYP/aug-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 -1.2398   -1.2398 0.0000 0.0000
C2 0.0000 0.0000 0.2172   0.2172 0.0000 0.0000
C3 0.0000 0.0000 1.4221   1.4221 0.0000 0.0000
H4 0.0000 0.0000 2.4822   2.4822 0.0000 0.0000
H5 0.0000 1.0182 -1.6263   -1.6263 0.9107 -0.4553
H6 0.8818 -0.5091 -1.6263   -1.6263 -0.0610 1.0163
H7 -0.8818 -0.5091 -1.6263   -1.6263 -0.8497 -0.5610
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4570 2.6619 3.7220 1.0890 1.0890 1.0890
C2 1.4570 1.2049 2.2650 2.1059 2.1059 2.1059
C3 2.6619 1.2049 1.0601 3.2139 3.2139 3.2139
H4 3.7220 2.2650 1.0601 4.2327 4.2327 4.2327
H5 1.0890 2.1059 3.2139 4.2327 1.7635 1.7635
H6 1.0890 2.1059 3.2139 4.2327 1.7635 1.7635
H7 1.0890 2.1059 3.2139 4.2327 1.7635 1.7635
Maximum atom distance is 4.2327Å 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 110.783 C2 C1 H6 110.783
C2 C1 H7 110.783 C2 C3 H4 180.000
H5 C1 H6 108.128 H5 C1 H7 108.128
H6 C1 H7 108.128

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