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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3LYP/daug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8790   0.8790 0.0000 0.0000
C2 0.0000 0.7410 -0.8117   -0.8117 0.7410 0.0000
C3 0.0000 -0.7410 -0.8117   -0.8117 -0.7410 0.0000
H4 -0.9197 1.2593 -1.0809   -1.0809 1.2593 -0.9197
H5 0.9197 1.2593 -1.0809   -1.0809 1.2593 0.9197
H6 0.9197 -1.2593 -1.0809   -1.0809 -1.2593 0.9197
H7 -0.9197 -1.2593 -1.0809   -1.0809 -1.2593 -0.9197
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8460 1.8460 2.5046 2.5046 2.5046 2.5046
C2 1.8460 1.4820 1.0895 1.0895 2.2180 2.2180
C3 1.8460 1.4820 2.2180 2.2180 1.0895 1.0895
H4 2.5046 1.0895 2.2180 1.8394 3.1188 2.5186
H5 2.5046 1.0895 2.2180 1.8394 2.5186 3.1188
H6 2.5046 2.2180 1.0895 3.1188 2.5186 1.8394
H7 2.5046 2.2180 1.0895 2.5186 3.1188 1.8394
Maximum atom distance is 3.1188Å 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 66.334 S1 C3 C2 66.334
C2 S1 C3 47.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.661 S1 C2 H5 114.661
S1 C3 H6 114.661 S1 C3 H7 114.661
C2 C3 H6 118.407 C2 C3 H7 118.407
C3 C2 H4 118.407 C3 C2 H5 118.407
H4 C2 H5 115.169 H6 C3 H7 115.169

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