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Geometry for C2H4S (Thiirane) 1A1 C2V

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

mPW1PW91/6-31G(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 0.8612   0.8612 0.0000 0.0000
C2 0.0000 0.7397 -0.7917   -0.7917 0.7397 0.0000
C3 0.0000 -0.7397 -0.7917   -0.7917 -0.7397 0.0000
H4 -0.9142 1.2521 -1.0697   -1.0697 1.2521 -0.9142
H5 0.9142 1.2521 -1.0697   -1.0697 1.2521 0.9142
H6 0.9142 -1.2521 -1.0697   -1.0697 -1.2521 0.9142
H7 -0.9142 -1.2521 -1.0697   -1.0697 -1.2521 -0.9142
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8109 1.8109 2.4762 2.4762 2.4762 2.4762
C2 1.8109 1.4793 1.0842 1.0842 2.2091 2.2091
C3 1.8109 1.4793 2.2091 2.2091 1.0842 1.0842
H4 2.4762 1.0842 2.2091 1.8283 3.1006 2.5042
H5 2.4762 1.0842 2.2091 1.8283 2.5042 3.1006
H6 2.4762 2.2091 1.0842 3.1006 2.5042 1.8283
H7 2.4762 2.2091 1.0842 2.5042 3.1006 1.8283
Maximum atom distance is 3.1006Å 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 65.892 S1 C3 C2 65.892
C2 S1 C3 48.216
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.281 S1 C2 H5 115.281
S1 C3 H6 115.281 S1 C3 H7 115.281
C2 C3 H6 118.204 C2 C3 H7 118.204
C3 C2 H4 118.204 C3 C2 H5 118.204
H4 C2 H5 114.948 H6 C3 H7 114.948

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