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 C2H4S (Thiirane) 1A1 C2V

1910171554
InChI=1S/C2H4S/c1-2-3-1/h1-2H2 INChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N

HSEh1PBE/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8636   0.8636 0.0000 0.0000
C2 0.0000 0.7397 -0.7934   -0.7934 0.7397 0.0000
C3 0.0000 -0.7397 -0.7934   -0.7934 -0.7397 0.0000
H4 -0.9152 1.2531 -1.0744   -1.0744 1.2531 -0.9152
H5 0.9152 1.2531 -1.0744   -1.0744 1.2531 0.9152
H6 0.9152 -1.2531 -1.0744   -1.0744 -1.2531 0.9152
H7 -0.9152 -1.2531 -1.0744   -1.0744 -1.2531 -0.9152
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8146 1.8146 2.4827 2.4827 2.4827 2.4827
C2 1.8146 1.4793 1.0864 1.0864 2.2108 2.2108
C3 1.8146 1.4793 2.2108 2.2108 1.0864 1.0864
H4 2.4827 1.0864 2.2108 1.8305 3.1036 2.5063
H5 2.4827 1.0864 2.2108 1.8305 2.5063 3.1036
H6 2.4827 2.2108 1.0864 3.1036 2.5063 1.8305
H7 2.4827 2.2108 1.0864 2.5063 3.1036 1.8305
Maximum atom distance is 3.1036Å between atoms H4 and H6.
picture of Thiirane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C3 65.945 S1 C3 C2 65.945
C2 S1 C3 48.110
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.393 S1 C2 H5 115.393
S1 C3 H6 115.393 S1 C3 H7 115.393
C2 C3 H6 118.205 C2 C3 H7 118.205
C3 C2 H4 118.205 C3 C2 H5 118.205
H4 C2 H5 114.800 H6 C3 H7 114.800

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