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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B97D3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8734   0.8734 0.0000 0.0000
C2 0.0000 0.7441 -0.8034   -0.8034 0.7441 0.0000
C3 0.0000 -0.7441 -0.8034   -0.8034 -0.7441 0.0000
H4 -0.9190 1.2614 -1.0832   -1.0832 1.2614 -0.9190
H5 0.9190 1.2614 -1.0832   -1.0832 1.2614 0.9190
H6 0.9190 -1.2614 -1.0832   -1.0832 -1.2614 0.9190
H7 -0.9190 -1.2614 -1.0832   -1.0832 -1.2614 -0.9190
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8345 1.8345 2.5027 2.5027 2.5027 2.5027
C2 1.8345 1.4882 1.0910 1.0910 2.2237 2.2237
C3 1.8345 1.4882 2.2237 2.2237 1.0910 1.0910
H4 2.5027 1.0910 2.2237 1.8379 3.1212 2.5227
H5 2.5027 1.0910 2.2237 1.8379 2.5227 3.1212
H6 2.5027 2.2237 1.0910 3.1212 2.5227 1.8379
H7 2.5027 2.2237 1.0910 2.5227 3.1212 1.8379
Maximum atom distance is 3.1212Å 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 66.070 S1 C3 C2 66.070
C2 S1 C3 47.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.258 S1 C2 H5 115.258
S1 C3 H6 115.258 S1 C3 H7 115.258
C2 C3 H6 118.300 C2 C3 H7 118.300
C3 C2 H4 118.300 C3 C2 H5 118.300
H4 C2 H5 114.769 H6 C3 H7 114.769

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