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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2/CEP-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2786   -1.2786 0.0000 0.0000
C2 0.0000 0.0000 0.2125   0.2125 0.0000 0.0000
C3 0.0000 0.0000 1.4720   1.4720 0.0000 0.0000
H4 0.0000 0.0000 2.5454   2.5454 0.0000 0.0000
H5 0.0000 1.0349 -1.6603   -1.6603 1.0349 0.0000
H6 0.8962 -0.5174 -1.6603   -1.6603 -0.5174 0.8962
H7 -0.8962 -0.5174 -1.6603   -1.6603 -0.5174 -0.8962
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4911 2.7507 3.8241 1.1030 1.1030 1.1030
C2 1.4911 1.2595 2.3329 2.1397 2.1397 2.1397
C3 2.7507 1.2595 1.0734 3.2989 3.2989 3.2989
H4 3.8241 2.3329 1.0734 4.3312 4.3312 4.3312
H5 1.1030 2.1397 3.2989 4.3312 1.7925 1.7925
H6 1.1030 2.1397 3.2989 4.3312 1.7925 1.7925
H7 1.1030 2.1397 3.2989 4.3312 1.7925 1.7925
Maximum atom distance is 4.3312Å between atoms H4 and H5.
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 110.244 C2 C1 H6 110.244
C2 C1 H7 110.244 C2 C3 H4 180.000
H5 C1 H6 108.687 H5 C1 H7 108.687
H6 C1 H7 108.687

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