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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8696   0.8696 0.0000 0.0000
C2 0.0000 0.7430 -0.8004   -0.8004 0.7430 0.0000
C3 0.0000 -0.7430 -0.8004   -0.8004 -0.7430 0.0000
H4 -0.9200 1.2594 -1.0772   -1.0772 1.2594 -0.9200
H5 0.9200 1.2594 -1.0772   -1.0772 1.2594 0.9200
H6 0.9200 -1.2594 -1.0772   -1.0772 -1.2594 0.9200
H7 -0.9200 -1.2594 -1.0772   -1.0772 -1.2594 -0.9200
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8278 1.8278 2.4945 2.4945 2.4945 2.4945
C2 1.8278 1.4859 1.0907 1.0907 2.2209 2.2209
C3 1.8278 1.4859 2.2209 2.2209 1.0907 1.0907
H4 2.4945 1.0907 2.2209 1.8399 3.1192 2.5187
H5 2.4945 1.0907 2.2209 1.8399 2.5187 3.1192
H6 2.4945 2.2209 1.0907 3.1192 2.5187 1.8399
H7 2.4945 2.2209 1.0907 2.5187 3.1192 1.8399
Maximum atom distance is 3.1192Å 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 66.016 S1 C3 C2 66.016
C2 S1 C3 47.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.110 S1 C2 H5 115.110
S1 C3 H6 115.110 S1 C3 H7 115.110
C2 C3 H6 118.259 C2 C3 H7 118.259
C3 C2 H4 118.259 C3 C2 H5 118.259
H4 C2 H5 115.013 H6 C3 H7 115.013

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