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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBEPBEultrafine/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8735   0.8735 0.0000 0.0000
C2 0.0000 0.7454 -0.8031   -0.8031 0.7454 0.0000
C3 0.0000 -0.7454 -0.8031   -0.8031 -0.7454 0.0000
H4 -0.9227 1.2639 -1.0846   -1.0846 1.2639 -0.9227
H5 0.9227 1.2639 -1.0846   -1.0846 1.2639 0.9227
H6 0.9227 -1.2639 -1.0846   -1.0846 -1.2639 0.9227
H7 -0.9227 -1.2639 -1.0846   -1.0846 -1.2639 -0.9227
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8348 1.8348 2.5066 2.5066 2.5066 2.5066
C2 1.8348 1.4909 1.0952 1.0952 2.2289 2.2289
C3 1.8348 1.4909 2.2289 2.2289 1.0952 1.0952
H4 2.5066 1.0952 2.2289 1.8453 3.1297 2.5277
H5 2.5066 1.0952 2.2289 1.8453 2.5277 3.1297
H6 2.5066 2.2289 1.0952 3.1297 2.5277 1.8453
H7 2.5066 2.2289 1.0952 2.5277 3.1297 1.8453
Maximum atom distance is 3.1297Å 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 66.029 S1 C3 C2 66.029
C2 S1 C3 47.943
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.293 S1 C2 H5 115.293
S1 C3 H6 115.293 S1 C3 H7 115.293
C2 C3 H6 118.254 C2 C3 H7 118.254
C3 C2 H4 118.254 C3 C2 H5 118.254
H4 C2 H5 114.810 H6 C3 H7 114.810

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