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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/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.8715   0.8715 0.0000 0.0000
C2 0.0000 0.7387 -0.8033   -0.8033 0.7387 0.0000
C3 0.0000 -0.7387 -0.8033   -0.8033 -0.7387 0.0000
H4 -0.9118 1.2520 -1.0762   -1.0762 1.2520 -0.9118
H5 0.9118 1.2520 -1.0762   -1.0762 1.2520 0.9118
H6 0.9118 -1.2520 -1.0762   -1.0762 -1.2520 0.9118
H7 -0.9118 -1.2520 -1.0762   -1.0762 -1.2520 -0.9118
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.8305 1.8305 2.4885 2.4885 2.4885 2.4885
C2 1.8305 1.4774 1.0814 1.0814 2.2066 2.2066
C3 1.8305 1.4774 2.2066 2.2066 1.0814 1.0814
H4 2.4885 1.0814 2.2066 1.8236 3.0977 2.5041
H5 2.4885 1.0814 2.2066 1.8236 2.5041 3.0977
H6 2.4885 2.2066 1.0814 3.0977 2.5041 1.8236
H7 2.4885 2.2066 1.0814 2.5041 3.0977 1.8236
Maximum atom distance is 3.0977Å 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 66.200 S1 C3 C2 66.200
C2 S1 C3 47.600
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 114.991 S1 C2 H5 114.991
S1 C3 H6 114.991 S1 C3 H7 114.991
C2 C3 H6 118.340 C2 C3 H7 118.340
C3 C2 H4 118.340 C3 C2 H5 118.340
H4 C2 H5 114.956 H6 C3 H7 114.956

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