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Geometry for C2H4S (Thiirane) 1A1 C2V

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

B3PW91/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.9132   0.9132 0.0000 0.0000
C2 0.0000 0.7390 -0.8494   -0.8494 0.7390 0.0000
C3 0.0000 -0.7390 -0.8494   -0.8494 -0.7390 0.0000
H4 -0.9154 1.2614 -1.1044   -1.1044 1.2614 -0.9154
H5 0.9154 1.2614 -1.1044   -1.1044 1.2614 0.9154
H6 0.9154 -1.2614 -1.1044   -1.1044 -1.2614 0.9154
H7 -0.9154 -1.2614 -1.1044   -1.1044 -1.2614 -0.9154
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S1 1.9112 1.9112 2.5495 2.5495 2.5495 2.5495
C2 1.9112 1.4780 1.0844 1.0844 2.2146 2.2146
C3 1.9112 1.4780 2.2146 2.2146 1.0844 1.0844
H4 2.5495 1.0844 2.2146 1.8308 3.1171 2.5228
H5 2.5495 1.0844 2.2146 1.8308 2.5228 3.1171
H6 2.5495 2.2146 1.0844 3.1171 2.5228 1.8308
H7 2.5495 2.2146 1.0844 2.5228 3.1171 1.8308
Maximum atom distance is 3.1171Å 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 67.253 S1 C3 C2 67.253
C2 S1 C3 45.494
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 113.776 S1 C2 H5 113.776
S1 C3 H6 113.776 S1 C3 H7 113.776
C2 C3 H6 118.800 C2 C3 H7 118.800
C3 C2 H4 118.800 C3 C2 H5 118.800
H4 C2 H5 115.164 H6 C3 H7 115.164

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