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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBEPBE/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8756   0.8756 0.0000 0.0000
C2 0.0000 0.7445 -0.8061   -0.8061 0.7445 0.0000
C3 0.0000 -0.7445 -0.8061   -0.8061 -0.7445 0.0000
H4 -0.9289 1.2681 -1.0844   -1.0844 1.2681 -0.9289
H5 0.9289 1.2681 -1.0844   -1.0844 1.2681 0.9289
H6 0.9289 -1.2681 -1.0844   -1.0844 -1.2681 0.9289
H7 -0.9289 -1.2681 -1.0844   -1.0844 -1.2681 -0.9289
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8391 1.8391 2.5125 2.5125 2.5125 2.5125
C2 1.8391 1.4890 1.1020 1.1020 2.2340 2.2340
C3 1.8391 1.4890 2.2340 2.2340 1.1020 1.1020
H4 2.5125 1.1020 2.2340 1.8578 3.1438 2.5361
H5 2.5125 1.1020 2.2340 1.8578 2.5361 3.1438
H6 2.5125 2.2340 1.1020 3.1438 2.5361 1.8578
H7 2.5125 2.2340 1.1020 2.5361 3.1438 1.8578
Maximum atom distance is 3.1438Å 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 66.121 S1 C3 C2 66.121
C2 S1 C3 47.758
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.040 S1 C2 H5 115.040
S1 C3 H6 115.040 S1 C3 H7 115.040
C2 C3 H6 118.365 C2 C3 H7 118.365
C3 C2 H4 118.365 C3 C2 H5 118.365
H4 C2 H5 114.899 H6 C3 H7 114.899

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