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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B2PLYP=FULL/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8706   0.8706 0.0000 0.0000
C2 0.0000 0.7398 -0.8017   -0.8017 0.7398 0.0000
C3 0.0000 -0.7398 -0.8017   -0.8017 -0.7398 0.0000
H4 -0.9135 1.2517 -1.0774   -1.0774 1.2517 -0.9135
H5 0.9135 1.2517 -1.0774   -1.0774 1.2517 0.9135
H6 0.9135 -1.2517 -1.0774   -1.0774 -1.2517 0.9135
H7 -0.9135 -1.2517 -1.0774   -1.0774 -1.2517 -0.9135
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8287 1.8287 2.4892 2.4892 2.4892 2.4892
C2 1.8287 1.4797 1.0828 1.0828 2.2083 2.2083
C3 1.8287 1.4797 2.2083 2.2083 1.0828 1.0828
H4 2.4892 1.0828 2.2083 1.8269 3.0992 2.5035
H5 2.4892 1.0828 2.2083 1.8269 2.5035 3.0992
H6 2.4892 2.2083 1.0828 3.0992 2.5035 1.8269
H7 2.4892 2.2083 1.0828 2.5035 3.0992 1.8269
Maximum atom distance is 3.0992Å 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 66.136 S1 C3 C2 66.136
C2 S1 C3 47.728
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.094 S1 C2 H5 115.094
S1 C3 H6 115.094 S1 C3 H7 115.094
C2 C3 H6 118.213 C2 C3 H7 118.213
C3 C2 H4 118.213 C3 C2 H5 118.213
H4 C2 H5 115.046 H6 C3 H7 115.046

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