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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/CEP-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 1.1928   1.1928 0.0000 0.0000
C2 0.0000 0.7512 -0.5054   -0.5054 0.7512 0.0000
C3 0.0000 -0.7512 -0.5054   -0.5054 -0.7512 0.0000
H4 -0.9243 1.2704 -0.7785   -0.7785 1.2704 -0.9243
H5 0.9243 1.2704 -0.7785   -0.7785 1.2704 0.9243
H6 0.9243 -1.2704 -0.7785   -0.7785 -1.2704 0.9243
H7 -0.9243 -1.2704 -0.7785   -0.7785 -1.2704 -0.9243
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8569 1.8569 2.5208 2.5208 2.5208 2.5208
C2 1.8569 1.5023 1.0948 1.0948 2.2396 2.2396
C3 1.8569 1.5023 2.2396 2.2396 1.0948 1.0948
H4 2.5208 1.0948 2.2396 1.8487 3.1422 2.5408
H5 2.5208 1.0948 2.2396 1.8487 2.5408 3.1422
H6 2.5208 2.2396 1.0948 3.1422 2.5408 1.8487
H7 2.5208 2.2396 1.0948 2.5408 3.1422 1.8487
Maximum atom distance is 3.1422Å 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 66.139 S1 C3 C2 66.139
C2 S1 C3 47.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.836 S1 C2 H5 114.836
S1 C3 H6 114.836 S1 C3 H7 114.836
C2 C3 H6 118.311 C2 C3 H7 118.311
C3 C2 H4 118.311 C3 C2 H5 118.311
H4 C2 H5 115.193 H6 C3 H7 115.193

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