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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/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 0.8760   0.8760 0.0000 0.0000
C2 0.0000 0.7430 -0.8067   -0.8067 0.7430 0.0000
C3 0.0000 -0.7430 -0.8067   -0.8067 -0.7430 0.0000
H4 -0.9206 1.2600 -1.0840   -1.0840 1.2600 -0.9206
H5 0.9206 1.2600 -1.0840   -1.0840 1.2600 0.9206
H6 0.9206 -1.2600 -1.0840   -1.0840 -1.2600 0.9206
H7 -0.9206 -1.2600 -1.0840   -1.0840 -1.2600 -0.9206
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8394 1.8394 2.5053 2.5053 2.5053 2.5053
C2 1.8394 1.4860 1.0916 1.0916 2.2218 2.2218
C3 1.8394 1.4860 2.2218 2.2218 1.0916 1.0916
H4 2.5053 1.0916 2.2218 1.8412 3.1210 2.5200
H5 2.5053 1.0916 2.2218 1.8412 2.5200 3.1210
H6 2.5053 2.2218 1.0916 3.1210 2.5200 1.8412
H7 2.5053 2.2218 1.0916 2.5200 3.1210 1.8412
Maximum atom distance is 3.1210Å 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 66.177 S1 C3 C2 66.177
C2 S1 C3 47.647
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.066 S1 C2 H5 115.066
S1 C3 H6 115.066 S1 C3 H7 115.066
C2 C3 H6 118.270 C2 C3 H7 118.270
C3 C2 H4 118.270 C3 C2 H5 118.270
H4 C2 H5 114.981 H6 C3 H7 114.981

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