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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/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8740   0.8740 0.0000 0.0000
C2 0.0000 0.7409 -0.8043   -0.8043 0.7409 0.0000
C3 0.0000 -0.7409 -0.8043   -0.8043 -0.7409 0.0000
H4 -0.9139 1.2485 -1.0831   -1.0831 1.2485 -0.9139
H5 0.9139 1.2485 -1.0831   -1.0831 1.2485 0.9139
H6 0.9139 -1.2485 -1.0831   -1.0831 -1.2485 0.9139
H7 -0.9139 -1.2485 -1.0831   -1.0831 -1.2485 -0.9139
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8345 1.8345 2.4948 2.4948 2.4948 2.4948
C2 1.8345 1.4817 1.0820 1.0820 2.2069 2.2069
C3 1.8345 1.4817 2.2069 2.2069 1.0820 1.0820
H4 2.4948 1.0820 2.2069 1.8278 3.0944 2.4969
H5 2.4948 1.0820 2.2069 1.8278 2.4969 3.0944
H6 2.4948 2.2069 1.0820 3.0944 2.4969 1.8278
H7 2.4948 2.2069 1.0820 2.4969 3.0944 1.8278
Maximum atom distance is 3.0944Å 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 66.181 S1 C3 C2 66.181
C2 S1 C3 47.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.164 S1 C2 H5 115.164
S1 C3 H6 115.164 S1 C3 H7 115.164
C2 C3 H6 117.978 C2 C3 H7 117.978
C3 C2 H4 117.978 C3 C2 H5 117.978
H4 C2 H5 115.278 H6 C3 H7 115.278

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