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Geometry for CH3CCH (propyne) 1A' C3V

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

B2PLYP/daug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2499   -1.2499 0.0000 0.0000
C2 0.0000 0.0000 0.2157   0.2157 0.0000 0.0000
C3 0.0000 0.0000 1.4353   1.4353 0.0000 0.0000
H4 0.0000 0.0000 2.5041   2.5041 0.0000 0.0000
H5 0.0000 1.0272 -1.6371   -1.6371 -0.6829 0.7674
H6 0.8896 -0.5136 -1.6371   -1.6371 1.0060 0.2077
H7 -0.8896 -0.5136 -1.6371   -1.6371 -0.3231 -0.9751
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4656 2.6852 3.7539 1.0978 1.0978 1.0978
C2 1.4656 1.2196 2.2883 2.1185 2.1185 2.1185
C3 2.6852 1.2196 1.0687 3.2396 3.2396 3.2396
H4 3.7539 2.2883 1.0687 4.2667 4.2667 4.2667
H5 1.0978 2.1185 3.2396 4.2667 1.7792 1.7792
H6 1.0978 2.1185 3.2396 4.2667 1.7792 1.7792
H7 1.0978 2.1185 3.2396 4.2667 1.7792 1.7792
Maximum atom distance is 4.2667Å 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 110.654 C2 C1 H6 110.654
C2 C1 H7 110.654 C2 C3 H4 180.000
H5 C1 H6 108.263 H5 C1 H7 108.263
H6 C1 H7 108.263

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