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

MP4/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0496 0.7116 0.0000   0.7133 -0.0093 0.0000
C2 0.0496 -0.5781 0.0000   -0.5720 0.0972 0.0000
H3 -0.6839 1.5031 0.0000   1.4414 -0.8057 0.0000
H4 -0.8803 -1.1487 0.0000   -1.2176 -0.7824 0.0000
H5 0.9687 -1.1555 0.0000   -1.0715 1.0609 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C1 1.2897 1.0791 2.0798 2.0811
C2 1.2897 2.2066 1.0911 1.0854
H3 1.0791 2.2066 2.6591 3.1304
H4 2.0798 1.0911 2.6591 1.8490
H5 2.0811 1.0854 3.1304 1.8490
Maximum atom distance is 3.1304Å 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 121.534 C1 C2 H5 122.142
C2 C1 H3 137.177 H4 C2 H5 116.324

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