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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/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 0.8634   0.8634 0.0000 0.0000
C2 0.0000 0.7384 -0.7940   -0.7940 0.7384 0.0000
C3 0.0000 -0.7384 -0.7940   -0.7940 -0.7384 0.0000
H4 -0.9146 1.2519 -1.0716   -1.0716 1.2519 -0.9146
H5 0.9146 1.2519 -1.0716   -1.0716 1.2519 0.9146
H6 0.9146 -1.2519 -1.0716   -1.0716 -1.2519 0.9146
H7 -0.9146 -1.2519 -1.0716   -1.0716 -1.2519 -0.9146
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8144 1.8144 2.4795 2.4795 2.4795 2.4795
C2 1.8144 1.4768 1.0850 1.0850 2.2079 2.2079
C3 1.8144 1.4768 2.2079 2.2079 1.0850 1.0850
H4 2.4795 1.0850 2.2079 1.8291 3.1007 2.5038
H5 2.4795 1.0850 2.2079 1.8291 2.5038 3.1007
H6 2.4795 2.2079 1.0850 3.1007 2.5038 1.8291
H7 2.4795 2.2079 1.0850 2.5038 3.1007 1.8291
Maximum atom distance is 3.1007Å 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 65.986 S1 C3 C2 65.986
C2 S1 C3 48.029
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 115.236 S1 C2 H5 115.236
S1 C3 H6 115.236 S1 C3 H7 115.236
C2 C3 H6 118.247 C2 C3 H7 118.247
C3 C2 H4 118.247 C3 C2 H5 118.247
H4 C2 H5 114.902 H6 C3 H7 114.902

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