return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H4S (Thiirane) 1A1 C2V

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

MP2/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8639   0.8639 0.0000 0.0000
C2 0.0000 0.7412 -0.7935   -0.7935 0.7412 0.0000
C3 0.0000 -0.7412 -0.7935   -0.7935 -0.7412 0.0000
H4 -0.9161 1.2501 -1.0748   -1.0748 1.2501 -0.9161
H5 0.9161 1.2501 -1.0748   -1.0748 1.2501 0.9161
H6 0.9161 -1.2501 -1.0748   -1.0748 -1.2501 0.9161
H7 -0.9161 -1.2501 -1.0748   -1.0748 -1.2501 -0.9161
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8156 1.8156 2.4820 2.4820 2.4820 2.4820
C2 1.8156 1.4823 1.0850 1.0850 2.2098 2.2098
C3 1.8156 1.4823 2.2098 2.2098 1.0850 1.0850
H4 2.4820 1.0850 2.2098 1.8322 3.0996 2.5001
H5 2.4820 1.0850 2.2098 1.8322 2.5001 3.0996
H6 2.4820 2.2098 1.0850 3.0996 2.5001 1.8322
H7 2.4820 2.2098 1.0850 2.5001 3.0996 1.8322
Maximum atom distance is 3.0996Å 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 65.906 S1 C3 C2 65.906
C2 S1 C3 48.187
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.348 S1 C2 H5 115.348
S1 C3 H6 115.348 S1 C3 H7 115.348
C2 C3 H6 117.970 C2 C3 H7 117.970
C3 C2 H4 117.970 C3 C2 H5 117.970
H4 C2 H5 115.192 H6 C3 H7 115.192

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