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Geometry for CH3CCH (propyne) 1A' C3V

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

B3LYP/aug-cc-pVQZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2362   -1.2362 0.0000 0.0000
C2 0.0000 0.0000 0.2188   0.2188 0.0000 0.0000
C3 0.0000 0.0000 1.4172   1.4172 0.0000 0.0000
H4 0.0000 0.0000 2.4778   2.4778 0.0000 0.0000
H5 0.0000 1.0185 -1.6255   -1.6255 0.9662 -0.3221
H6 0.8820 -0.5093 -1.6255   -1.6255 -0.2042 0.9978
H7 -0.8820 -0.5093 -1.6255   -1.6255 -0.7620 -0.6757
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4550 2.6534 3.7140 1.0903 1.0903 1.0903
C2 1.4550 1.1984 2.2590 2.1068 2.1068 2.1068
C3 2.6534 1.1984 1.0606 3.2086 3.2086 3.2086
H4 3.7140 2.2590 1.0606 4.2278 4.2278 4.2278
H5 1.0903 2.1068 3.2086 4.2278 1.7641 1.7641
H6 1.0903 2.1068 3.2086 4.2278 1.7641 1.7641
H7 1.0903 2.1068 3.2086 4.2278 1.7641 1.7641
Maximum atom distance is 4.2278Å 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 110.916 C2 C1 H6 110.916
C2 C1 H7 110.916 C2 C3 H4 180.000
H5 C1 H6 107.989 H5 C1 H7 107.989
H6 C1 H7 107.989

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