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Geometry for C2H4S (Thiirane) 1A1 C2V

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

PBE1PBE/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 0.8674   0.8674 0.0000 0.0000
C2 0.0000 0.7482 -0.7961   -0.7961 0.7482 0.0000
C3 0.0000 -0.7482 -0.7961   -0.7961 -0.7482 0.0000
H4 -0.9177 1.2525 -1.0814   -1.0814 1.2525 -0.9177
H5 0.9177 1.2525 -1.0814   -1.0814 1.2525 0.9177
H6 0.9177 -1.2525 -1.0814   -1.0814 -1.2525 0.9177
H7 -0.9177 -1.2525 -1.0814   -1.0814 -1.2525 -0.9177
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8241 1.8241 2.4917 2.4917 2.4917 2.4917
C2 1.8241 1.4964 1.0853 1.0853 2.2195 2.2195
C3 1.8241 1.4964 2.2195 2.2195 1.0853 1.0853
H4 2.4917 1.0853 2.2195 1.8354 3.1054 2.5050
H5 2.4917 1.0853 2.2195 1.8354 2.5050 3.1054
H6 2.4917 2.2195 1.0853 3.1054 2.5050 1.8354
H7 2.4917 2.2195 1.0853 2.5050 3.1054 1.8354
Maximum atom distance is 3.1054Å 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 65.784 S1 C3 C2 65.784
C2 S1 C3 48.432
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.488 S1 C2 H5 115.488
S1 C3 H6 115.488 S1 C3 H7 115.488
C2 C3 H6 117.690 C2 C3 H7 117.690
C3 C2 H4 117.690 C3 C2 H5 117.690
H4 C2 H5 115.465 H6 C3 H7 115.465

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