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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/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8693   0.8693 0.0000 0.0000
C2 0.0000 0.7449 -0.7996   -0.7996 0.7449 0.0000
C3 0.0000 -0.7449 -0.7996   -0.7996 -0.7449 0.0000
H4 -0.9217 1.2633 -1.0784   -1.0784 1.2633 -0.9217
H5 0.9217 1.2633 -1.0784   -1.0784 1.2633 0.9217
H6 0.9217 -1.2633 -1.0784   -1.0784 -1.2633 0.9217
H7 -0.9217 -1.2633 -1.0784   -1.0784 -1.2633 -0.9217
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8276 1.8276 2.4978 2.4978 2.4978 2.4978
C2 1.8276 1.4897 1.0936 1.0936 2.2271 2.2271
C3 1.8276 1.4897 2.2271 2.2271 1.0936 1.0936
H4 2.4978 1.0936 2.2271 1.8433 3.1276 2.5266
H5 2.4978 1.0936 2.2271 1.8433 2.5266 3.1276
H6 2.4978 2.2271 1.0936 3.1276 2.5266 1.8433
H7 2.4978 2.2271 1.0936 2.5266 3.1276 1.8433
Maximum atom distance is 3.1276Å 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 65.948 S1 C3 C2 65.948
C2 S1 C3 48.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.214 S1 C2 H5 115.214
S1 C3 H6 115.214 S1 C3 H7 115.214
C2 C3 H6 118.299 C2 C3 H7 118.299
C3 C2 H4 118.299 C3 C2 H5 118.299
H4 C2 H5 114.869 H6 C3 H7 114.869

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