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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3LYP/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8753   0.8753 0.0000 0.0000
C2 0.0000 0.7415 -0.8062   -0.8062 0.7415 0.0000
C3 0.0000 -0.7415 -0.8062   -0.8062 -0.7415 0.0000
H4 -0.9153 1.2577 -1.0827   -1.0827 1.2577 -0.9153
H5 0.9153 1.2577 -1.0827   -1.0827 1.2577 0.9153
H6 0.9153 -1.2577 -1.0827   -1.0827 -1.2577 0.9153
H7 -0.9153 -1.2577 -1.0827   -1.0827 -1.2577 -0.9153
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8377 1.8377 2.5006 2.5006 2.5006 2.5006
C2 1.8377 1.4831 1.0866 1.0866 2.2161 2.2161
C3 1.8377 1.4831 2.2161 2.2161 1.0866 1.0866
H4 2.5006 1.0866 2.2161 1.8307 3.1111 2.5154
H5 2.5006 1.0866 2.2161 1.8307 2.5154 3.1111
H6 2.5006 2.2161 1.0866 3.1111 2.5154 1.8307
H7 2.5006 2.2161 1.0866 2.5154 3.1111 1.8307
Maximum atom distance is 3.1111Å 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 66.202 S1 C3 C2 66.202
C2 S1 C3 47.596
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.119 S1 C2 H5 115.119
S1 C3 H6 115.119 S1 C3 H7 115.119
C2 C3 H6 118.362 C2 C3 H7 118.362
C3 C2 H4 118.362 C3 C2 H5 118.362
H4 C2 H5 114.783 H6 C3 H7 114.783

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