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Geometry for C2H4S (Thiirane) 1A1 C2V

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

mPW1PW91/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8642   0.8642 0.0000 0.0000
C2 0.0000 0.7395 -0.7942   -0.7942 0.7395 0.0000
C3 0.0000 -0.7395 -0.7942   -0.7942 -0.7395 0.0000
H4 -0.9143 1.2525 -1.0744   -1.0744 1.2525 -0.9143
H5 0.9143 1.2525 -1.0744   -1.0744 1.2525 0.9143
H6 0.9143 -1.2525 -1.0744   -1.0744 -1.2525 0.9143
H7 -0.9143 -1.2525 -1.0744   -1.0744 -1.2525 -0.9143
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8159 1.8159 2.4825 2.4825 2.4825 2.4825
C2 1.8159 1.4791 1.0851 1.0851 2.2097 2.2097
C3 1.8159 1.4791 2.2097 2.2097 1.0851 1.0851
H4 2.4825 1.0851 2.2097 1.8286 3.1014 2.5049
H5 2.4825 1.0851 2.2097 1.8286 2.5049 3.1014
H6 2.4825 2.2097 1.0851 3.1014 2.5049 1.8286
H7 2.4825 2.2097 1.0851 2.5049 3.1014 1.8286
Maximum atom distance is 3.1014Å 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 65.966 S1 C3 C2 65.966
C2 S1 C3 48.067
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.362 S1 C2 H5 115.362
S1 C3 H6 115.362 S1 C3 H7 115.362
C2 C3 H6 118.208 C2 C3 H7 118.208
C3 C2 H4 118.208 C3 C2 H5 118.208
H4 C2 H5 114.822 H6 C3 H7 114.822

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