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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)=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8694   0.8694 0.0000 0.0000
C2 0.0000 0.7432 -0.7977   -0.7977 0.7432 0.0000
C3 0.0000 -0.7432 -0.7977   -0.7977 -0.7432 0.0000
H4 -0.9170 1.2559 -1.0843   -1.0843 1.2559 -0.9170
H5 0.9170 1.2559 -1.0843   -1.0843 1.2559 0.9170
H6 0.9170 -1.2559 -1.0843   -1.0843 -1.2559 0.9170
H7 -0.9170 -1.2559 -1.0843   -1.0843 -1.2559 -0.9170
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8252 1.8252 2.4970 2.4970 2.4970 2.4970
C2 1.8252 1.4864 1.0890 1.0890 2.2180 2.2180
C3 1.8252 1.4864 2.2180 2.2180 1.0890 1.0890
H4 2.4970 1.0890 2.2180 1.8340 3.1101 2.5119
H5 2.4970 1.0890 2.2180 1.8340 2.5119 3.1101
H6 2.4970 2.2180 1.0890 3.1101 2.5119 1.8340
H7 2.4970 2.2180 1.0890 2.5119 3.1101 1.8340
Maximum atom distance is 3.1101Å 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 65.972 S1 C3 C2 65.972
C2 S1 C3 48.056
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.600 S1 C2 H5 115.600
S1 C3 H6 115.600 S1 C3 H7 115.600
C2 C3 H6 118.088 C2 C3 H7 118.088
C3 C2 H4 118.088 C3 C2 H5 118.088
H4 C2 H5 114.716 H6 C3 H7 114.716

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