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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP=FULLultrafine/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8754   0.8754 0.0000 0.0000
C2 0.0000 0.7385 -0.8072   -0.8072 0.7385 0.0000
C3 0.0000 -0.7385 -0.8072   -0.8072 -0.7385 0.0000
H4 -0.9126 1.2492 -1.0802   -1.0802 1.2492 -0.9126
H5 0.9126 1.2492 -1.0802   -1.0802 1.2492 0.9126
H6 0.9126 -1.2492 -1.0802   -1.0802 -1.2492 0.9126
H7 -0.9126 -1.2492 -1.0802   -1.0802 -1.2492 -0.9126
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8376 1.8376 2.4936 2.4936 2.4936 2.4936
C2 1.8376 1.4771 1.0808 1.0808 2.2042 2.2042
C3 1.8376 1.4771 2.2042 2.2042 1.0808 1.0808
H4 2.4936 1.0808 2.2042 1.8252 3.0941 2.4985
H5 2.4936 1.0808 2.2042 1.8252 2.4985 3.0941
H6 2.4936 2.2042 1.0808 3.0941 2.4985 1.8252
H7 2.4936 2.2042 1.0808 2.4985 3.0941 1.8252
Maximum atom distance is 3.0941Å 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 66.302 S1 C3 C2 66.302
C2 S1 C3 47.395
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.912 S1 C2 H5 114.912
S1 C3 H6 114.912 S1 C3 H7 114.912
C2 C3 H6 118.197 C2 C3 H7 118.197
C3 C2 H4 118.197 C3 C2 H5 118.197
H4 C2 H5 115.203 H6 C3 H7 115.203

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