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Geometry for C2H4S (Thiirane) 1A1 C2V

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

BLYP/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 0.8890   0.8890 0.0000 0.0000
C2 0.0000 0.7458 -0.8207   -0.8207 0.7458 0.0000
C3 0.0000 -0.7458 -0.8207   -0.8207 -0.7458 0.0000
H4 -0.9280 1.2717 -1.0940   -1.0940 1.2717 -0.9280
H5 0.9280 1.2717 -1.0940   -1.0940 1.2717 0.9280
H6 0.9280 -1.2717 -1.0940   -1.0940 -1.2717 0.9280
H7 -0.9280 -1.2717 -1.0940   -1.0940 -1.2717 -0.9280
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8652 1.8652 2.5319 2.5319 2.5319 2.5319
C2 1.8652 1.4917 1.1011 1.1011 2.2375 2.2375
C3 1.8652 1.4917 2.2375 2.2375 1.1011 1.1011
H4 2.5319 1.1011 2.2375 1.8561 3.1486 2.5433
H5 2.5319 1.1011 2.2375 1.8561 2.5433 3.1486
H6 2.5319 2.2375 1.1011 3.1486 2.5433 1.8561
H7 2.5319 2.2375 1.1011 2.5433 3.1486 1.8561
Maximum atom distance is 3.1486Å 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 66.430 S1 C3 C2 66.430
C2 S1 C3 47.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.737 S1 C2 H5 114.737
S1 C3 H6 114.737 S1 C3 H7 114.737
C2 C3 H6 118.524 C2 C3 H7 118.524
C3 C2 H4 118.524 C3 C2 H5 118.524
H4 C2 H5 114.880 H6 C3 H7 114.880

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