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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B97D3/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.9332   0.9332 0.0000 0.0000
C2 0.0000 0.7446 -0.8728   -0.8728 0.7446 0.0000
C3 0.0000 -0.7446 -0.8728   -0.8728 -0.7446 0.0000
H4 -0.9256 1.2621 -1.1145   -1.1145 1.2621 -0.9256
H5 0.9256 1.2621 -1.1145   -1.1145 1.2621 0.9256
H6 0.9256 -1.2621 -1.1145   -1.1145 -1.2621 0.9256
H7 -0.9256 -1.2621 -1.1145   -1.1145 -1.2621 -0.9256
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9535 1.9535 2.5774 2.5774 2.5774 2.5774
C2 1.9535 1.4893 1.0877 1.0877 2.2231 2.2231
C3 1.9535 1.4893 2.2231 2.2231 1.0877 1.0877
H4 2.5774 1.0877 2.2231 1.8513 3.1303 2.5242
H5 2.5774 1.0877 2.2231 1.8513 2.5242 3.1303
H6 2.5774 2.2231 1.0877 3.1303 2.5242 1.8513
H7 2.5774 2.2231 1.0877 2.5242 3.1303 1.8513
Maximum atom distance is 3.1303Å 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 67.593 S1 C3 C2 67.593
C2 S1 C3 44.814
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 112.758 S1 C2 H5 112.758
S1 C3 H6 112.758 S1 C3 H7 112.758
C2 C3 H6 118.409 C2 C3 H7 118.409
C3 C2 H4 118.409 C3 C2 H5 118.409
H4 C2 H5 116.647 H6 C3 H7 116.647

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