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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/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 0.8666   0.8666 0.0000 0.0000
C2 0.0000 0.7393 -0.7973   -0.7973 0.7393 0.0000
C3 0.0000 -0.7393 -0.7973   -0.7973 -0.7393 0.0000
H4 -0.9110 1.2496 -1.0742   -1.0742 1.2496 -0.9110
H5 0.9110 1.2496 -1.0742   -1.0742 1.2496 0.9110
H6 0.9110 -1.2496 -1.0742   -1.0742 -1.2496 0.9110
H7 -0.9110 -1.2496 -1.0742   -1.0742 -1.2496 -0.9110
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8207 1.8207 2.4815 2.4815 2.4815 2.4815
C2 1.8207 1.4786 1.0802 1.0802 2.2050 2.2050
C3 1.8207 1.4786 2.2050 2.2050 1.0802 1.0802
H4 2.4815 1.0802 2.2050 1.8219 3.0927 2.4991
H5 2.4815 1.0802 2.2050 1.8219 2.4991 3.0927
H6 2.4815 2.2050 1.0802 3.0927 2.4991 1.8219
H7 2.4815 2.2050 1.0802 2.4991 3.0927 1.8219
Maximum atom distance is 3.0927Å 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 66.043 S1 C3 C2 66.043
C2 S1 C3 47.913
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.218 S1 C2 H5 115.218
S1 C3 H6 115.218 S1 C3 H7 115.218
C2 C3 H6 118.187 C2 C3 H7 118.187
C3 C2 H4 118.187 C3 C2 H5 118.187
H4 C2 H5 114.982 H6 C3 H7 114.982

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