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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CCSD/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8641   0.8641 0.0000 0.0000
C2 0.0000 0.7424 -0.7947   -0.7947 0.7424 0.0000
C3 0.0000 -0.7424 -0.7947   -0.7947 -0.7424 0.0000
H4 -0.9138 1.2542 -1.0721   -1.0721 1.2542 -0.9138
H5 0.9138 1.2542 -1.0721   -1.0721 1.2542 0.9138
H6 0.9138 -1.2542 -1.0721   -1.0721 -1.2542 0.9138
H7 -0.9138 -1.2542 -1.0721   -1.0721 -1.2542 -0.9138
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8173 1.8173 2.4813 2.4813 2.4813 2.4813
C2 1.8173 1.4848 1.0834 1.0834 2.2132 2.2132
C3 1.8173 1.4848 2.2132 2.2132 1.0834 1.0834
H4 2.4813 1.0834 2.2132 1.8275 3.1035 2.5084
H5 2.4813 1.0834 2.2132 1.8275 2.5084 3.1035
H6 2.4813 2.2132 1.0834 3.1035 2.5084 1.8275
H7 2.4813 2.2132 1.0834 2.5084 3.1035 1.8275
Maximum atom distance is 3.1035Å 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 65.888 S1 C3 C2 65.888
C2 S1 C3 48.224
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.256 S1 C2 H5 115.256
S1 C3 H6 115.256 S1 C3 H7 115.256
C2 C3 H6 118.189 C2 C3 H7 118.189
C3 C2 H4 118.189 C3 C2 H5 118.189
H4 C2 H5 115.000 H6 C3 H7 115.000

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