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Geometry for C2H4S (Thiirane) 1A1 C2V

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

QCISD(T)/aug-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 0.8703   0.8703 0.0000 0.0000
C2 0.0000 0.7432 -0.8027   -0.8027 0.7432 0.0000
C3 0.0000 -0.7432 -0.8027   -0.8027 -0.7432 0.0000
H4 -0.9172 1.2515 -1.0728   -1.0728 1.2515 -0.9172
H5 0.9172 1.2515 -1.0728   -1.0728 1.2515 0.9172
H6 0.9172 -1.2515 -1.0728   -1.0728 -1.2515 0.9172
H7 -0.9172 -1.2515 -1.0728   -1.0728 -1.2515 -0.9172
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8306 1.8306 2.4866 2.4866 2.4866 2.4866
C2 1.8306 1.4863 1.0828 1.0828 2.2120 2.2120
C3 1.8306 1.4863 2.2120 2.2120 1.0828 1.0828
H4 2.4866 1.0828 2.2120 1.8343 3.1032 2.5030
H5 2.4866 1.0828 2.2120 1.8343 2.5030 3.1032
H6 2.4866 2.2120 1.0828 3.1032 2.5030 1.8343
H7 2.4866 2.2120 1.0828 2.5030 3.1032 1.8343
Maximum atom distance is 3.1032Å 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 66.049 S1 C3 C2 66.049
C2 S1 C3 47.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.742 S1 C2 H5 114.742
S1 C3 H6 114.742 S1 C3 H7 114.742
C2 C3 H6 117.998 C2 C3 H7 117.998
C3 C2 H4 117.998 C3 C2 H5 117.998
H4 C2 H5 115.773 H6 C3 H7 115.773

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