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Geometry for C2H4S (Thiirane) 1A1 C2V

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

CCSD/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 0.8733   0.8733 0.0000 0.0000
C2 0.0000 0.7408 -0.8035   -0.8035 0.7408 0.0000
C3 0.0000 -0.7408 -0.8035   -0.8035 -0.7408 0.0000
H4 -0.9137 1.2481 -1.0826   -1.0826 1.2481 -0.9137
H5 0.9137 1.2481 -1.0826   -1.0826 1.2481 0.9137
H6 0.9137 -1.2481 -1.0826   -1.0826 -1.2481 0.9137
H7 -0.9137 -1.2481 -1.0826   -1.0826 -1.2481 -0.9137
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8332 1.8332 2.4937 2.4937 2.4937 2.4937
C2 1.8332 1.4816 1.0817 1.0817 2.2064 2.2064
C3 1.8332 1.4816 2.2064 2.2064 1.0817 1.0817
H4 2.4937 1.0817 2.2064 1.8274 3.0936 2.4962
H5 2.4937 1.0817 2.2064 1.8274 2.4962 3.0936
H6 2.4937 2.2064 1.0817 3.0936 2.4962 1.8274
H7 2.4937 2.2064 1.0817 2.4962 3.0936 1.8274
Maximum atom distance is 3.0936Å 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 66.165 S1 C3 C2 66.165
C2 S1 C3 47.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.184 S1 C2 H5 115.184
S1 C3 H6 115.184 S1 C3 H7 115.184
C2 C3 H6 117.967 C2 C3 H7 117.967
C3 C2 H4 117.967 C3 C2 H5 117.967
H4 C2 H5 115.277 H6 C3 H7 115.277

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