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 C2H3 (vinyl) 2A' CS

1910171554
InChI=1S/C2H3/c1-2/h1H,2H2 INChIKey=ORGHESHFQPYLAO-UHFFFAOYSA-N

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0490 0.7271 0.0000   0.7208 0.1076 0.0000
C2 0.0490 -0.5912 0.0000   -0.5933 0.0010 0.0000
H3 -0.6797 1.5335 0.0000   1.5834 -0.5535 0.0000
H4 -0.8833 -1.1754 0.0000   -1.1001 -0.9755 0.0000
H5 0.9755 -1.1732 0.0000   -1.2483 0.8774 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C1 1.3183 1.0868 2.1187 2.1142
C2 1.3183 2.2462 1.1002 1.0941
H3 1.0868 2.2462 2.7165 3.1727
H4 2.1187 1.1002 2.7165 1.8588
H5 2.1142 1.0941 3.1727 1.8588
Maximum atom distance is 3.1727Å between atoms H3 and H5.
picture of vinyl
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 122.072 C1 C2 H5 122.135
C2 C1 H3 137.897 H4 C2 H5 115.794

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