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Geometry for C3H6S (Thietane) 1A' CS

1910171554
InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2 INChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.3603 1.0363 0.0000   -0.0983 0.3466 1.0363
C2 -0.2183 -0.3013 1.1451   1.1612 0.1024 -0.3013
C3 -0.2183 -0.3013 -1.1451   -1.0421 -0.5223 -0.3013
C4 -0.2183 -1.3283 0.0000   0.0595 -0.2100 -1.3283
H5 -1.2182 -0.0566 1.5352   1.8093 -0.7532 -0.0566
H6 0.4693 -0.4695 1.9857   1.7823 0.9932 -0.4695
H7 -1.2182 -0.0566 -1.5352   -1.1446 -1.5908 -0.0566
H8 0.4693 -0.4695 -1.9857   -2.0384 -0.0901 -0.4695
H9 -1.0586 -2.0411 0.0000   0.2888 -1.0185 -2.0411
H10 0.7203 -1.9023 0.0000   -0.1965 0.6930 -1.9023
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8534 1.8534 2.4343 2.4582 2.4945 2.4582 2.4945 3.3888 2.9606
C2 1.8534 2.2901 1.5381 1.1009 1.0990 2.8711 3.2098 2.2459 2.1807
C3 1.8534 2.2901 1.5381 2.8711 3.2098 1.1009 1.0990 2.2459 2.1807
C4 2.4343 1.5381 1.5381 2.2302 2.2701 2.2302 2.2701 1.1020 1.1002
H5 2.4582 1.1009 2.8711 2.2302 1.7948 3.0703 3.9262 2.5140 3.0856
H6 2.4945 1.0990 3.2098 2.2701 1.7948 3.9262 3.9714 2.9576 2.4614
H7 2.4582 2.8711 1.1009 2.2302 3.0703 3.9262 1.7948 2.5140 3.0856
H8 2.4945 3.2098 1.0990 2.2701 3.9262 3.9714 1.7948 2.9576 2.4614
H9 3.3888 2.2459 2.2459 1.1020 2.5140 2.9576 2.5140 2.9576 1.7844
H10 2.9606 2.1807 2.1807 1.1002 3.0856 2.4614 3.0856 2.4614 1.7844
Maximum atom distance is 3.9714Å between atoms H6 and H8.
picture of Thietane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 91.257 S1 C3 C4 91.257
C2 S1 C3 76.314 C2 C4 C3 96.225
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H5 110.003 S1 C2 H6 112.815
S1 C3 H7 110.003 S1 C3 H8 112.815
C2 C4 H9 115.587 C2 C4 H10 110.386
C3 C4 H9 115.587 C3 C4 H10 110.386
C4 C2 H5 114.342 C4 C2 H6 117.855
C4 C3 H7 114.342 C4 C3 H8 117.855
H5 C2 H6 109.347 H7 C3 H8 109.347
H9 C4 H10 108.247

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