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

PBE1PBE/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8669   0.8669 0.0000 0.0000
C2 0.0000 0.7402 -0.7985   -0.7985 0.7402 0.0000
C3 0.0000 -0.7402 -0.7985   -0.7985 -0.7402 0.0000
H4 -0.9211 1.2560 -1.0718   -1.0718 1.2560 -0.9211
H5 0.9211 1.2560 -1.0718   -1.0718 1.2560 0.9211
H6 0.9211 -1.2560 -1.0718   -1.0718 -1.2560 0.9211
H7 -0.9211 -1.2560 -1.0718   -1.0718 -1.2560 -0.9211
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8225 1.8225 2.4868 2.4868 2.4868 2.4868
C2 1.8225 1.4805 1.0904 1.0904 2.2154 2.2154
C3 1.8225 1.4805 2.2154 2.2154 1.0904 1.0904
H4 2.4868 1.0904 2.2154 1.8422 3.1150 2.5119
H5 2.4868 1.0904 2.2154 1.8422 2.5119 3.1150
H6 2.4868 2.2154 1.0904 3.1150 2.5119 1.8422
H7 2.4868 2.2154 1.0904 2.5119 3.1150 1.8422
Maximum atom distance is 3.1150Å 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 66.036 S1 C3 C2 66.036
C2 S1 C3 47.929
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.902 S1 C2 H5 114.902
S1 C3 H6 114.902 S1 C3 H7 114.902
C2 C3 H6 118.226 C2 C3 H7 118.226
C3 C2 H4 118.226 C3 C2 H5 118.226
H4 C2 H5 115.282 H6 C3 H7 115.282

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