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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8699   0.8699 0.0000 0.0000
C2 0.0000 0.7520 -0.7983   -0.7983 0.7520 0.0000
C3 0.0000 -0.7520 -0.7983   -0.7983 -0.7520 0.0000
H4 -0.9136 1.2554 -1.0847   -1.0847 1.2554 -0.9136
H5 0.9136 1.2554 -1.0847   -1.0847 1.2554 0.9136
H6 0.9136 -1.2554 -1.0847   -1.0847 -1.2554 0.9136
H7 -0.9136 -1.2554 -1.0847   -1.0847 -1.2554 -0.9136
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8299 1.8299 2.4962 2.4962 2.4962 2.4962
C2 1.8299 1.5040 1.0817 1.0817 2.2240 2.2240
C3 1.8299 1.5040 2.2240 2.2240 1.0817 1.0817
H4 2.4962 1.0817 2.2240 1.8271 3.1052 2.5108
H5 2.4962 1.0817 2.2240 1.8271 2.5108 3.1052
H6 2.4962 2.2240 1.0817 3.1052 2.5108 1.8271
H7 2.4962 2.2240 1.0817 2.5108 3.1052 1.8271
Maximum atom distance is 3.1052Å 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 65.736 S1 C3 C2 65.736
C2 S1 C3 48.527
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.632 S1 C2 H5 115.632
S1 C3 H6 115.632 S1 C3 H7 115.632
C2 C3 H6 117.738 C2 C3 H7 117.738
C3 C2 H4 117.738 C3 C2 H5 117.738
H4 C2 H5 115.253 H6 C3 H7 115.253

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