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Geometry for C2H4S (Thiirane) 1A1 C2V

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

wB97X-D/CEP-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 0.8739   0.8739 0.0000 0.0000
C2 0.0000 0.7505 -0.8042   -0.8042 0.7505 0.0000
C3 0.0000 -0.7505 -0.8042   -0.8042 -0.7505 0.0000
H4 -0.9228 1.2649 -1.0829   -1.0829 1.2649 -0.9228
H5 0.9228 1.2649 -1.0829   -1.0829 1.2649 0.9228
H6 0.9228 -1.2649 -1.0829   -1.0829 -1.2649 0.9228
H7 -0.9228 -1.2649 -1.0829   -1.0829 -1.2649 -0.9228
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8382 1.8382 2.5061 2.5061 2.5061 2.5061
C2 1.8382 1.5010 1.0927 1.0927 2.2341 2.2341
C3 1.8382 1.5010 2.2341 2.2341 1.0927 1.0927
H4 2.5061 1.0927 2.2341 1.8456 3.1315 2.5299
H5 2.5061 1.0927 2.2341 1.8456 2.5299 3.1315
H6 2.5061 2.2341 1.0927 3.1315 2.5299 1.8456
H7 2.5061 2.2341 1.0927 2.5299 3.1315 1.8456
Maximum atom distance is 3.1315Å 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 65.903 S1 C3 C2 65.903
C2 S1 C3 48.194
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.158 S1 C2 H5 115.158
S1 C3 H6 115.158 S1 C3 H7 115.158
C2 C3 H6 118.085 C2 C3 H7 118.085
C3 C2 H4 118.085 C3 C2 H5 118.085
H4 C2 H5 115.248 H6 C3 H7 115.248

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