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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B97D3/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8694   0.8694 0.0000 0.0000
C2 0.0000 0.7415 -0.8004   -0.8004 0.7415 0.0000
C3 0.0000 -0.7415 -0.8004   -0.8004 -0.7415 0.0000
H4 -0.9161 1.2564 -1.0762   -1.0762 1.2564 -0.9161
H5 0.9161 1.2564 -1.0762   -1.0762 1.2564 0.9161
H6 0.9161 -1.2564 -1.0762   -1.0762 -1.2564 0.9161
H7 -0.9161 -1.2564 -1.0762   -1.0762 -1.2564 -0.9161
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8270 1.8270 2.4906 2.4906 2.4906 2.4906
C2 1.8270 1.4830 1.0864 1.0864 2.2151 2.2151
C3 1.8270 1.4830 2.2151 2.2151 1.0864 1.0864
H4 2.4906 1.0864 2.2151 1.8321 3.1098 2.5128
H5 2.4906 1.0864 2.2151 1.8321 2.5128 3.1098
H6 2.4906 2.2151 1.0864 3.1098 2.5128 1.8321
H7 2.4906 2.2151 1.0864 2.5128 3.1098 1.8321
Maximum atom distance is 3.1098Å 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 66.055 S1 C3 C2 66.055
C2 S1 C3 47.890
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.109 S1 C2 H5 115.109
S1 C3 H6 115.109 S1 C3 H7 115.109
C2 C3 H6 118.289 C2 C3 H7 118.289
C3 C2 H4 118.289 C3 C2 H5 118.289
H4 C2 H5 114.957 H6 C3 H7 114.957

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