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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -0.0006 1.1162 0.0000   0.0001 -0.0006 1.1162
C2 0.0003 -0.3278 1.1806   1.1429 0.2960 -0.3278
C3 0.0003 -0.3278 -1.1806   -1.1430 -0.2954 -0.3278
C4 0.0003 -1.3878 0.0000   -0.0001 0.0003 -1.3878
H5 -0.9011 -0.3814 1.8305   1.9978 -0.4139 -0.3814
H6 0.9021 -0.3809 1.8301   1.5458 1.3317 -0.3809
H7 -0.9011 -0.3814 -1.8305   -1.5465 -1.3309 -0.3814
H8 0.9021 -0.3809 -1.8301   -1.9977 0.4150 -0.3809
H9 -0.8998 -2.0378 0.0000   0.2254 -0.8711 -2.0378
H10 0.9011 -2.0370 0.0000   -0.2257 0.8724 -2.0370
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8652 1.8652 2.5041 2.5308 2.5309 2.5308 2.5309 3.2798 3.2796
C2 1.8652 2.3612 1.5867 1.1126 1.1126 3.1436 3.1433 2.2646 2.2642
C3 1.8652 2.3612 1.5867 3.1436 3.1433 1.1126 1.1126 2.2646 2.2642
C4 2.5041 1.5867 1.5867 2.2751 2.2752 2.2751 2.2752 1.1103 1.1103
H5 2.5308 1.1126 3.1436 2.2751 1.8032 3.6610 4.0806 2.4687 3.0561
H6 2.5309 1.1126 3.1433 2.2752 1.8032 4.0806 3.6602 3.0564 2.4682
H7 2.5308 3.1436 1.1126 2.2751 3.6610 4.0806 1.8032 2.4687 3.0561
H8 2.5309 3.1433 1.1126 2.2752 4.0806 3.6602 1.8032 3.0564 2.4682
H9 3.2798 2.2646 2.2646 1.1103 2.4687 3.0564 2.4687 3.0564 1.8009
H10 3.2796 2.2642 2.2642 1.1103 3.0561 2.4682 3.0561 2.4682 1.8009
Maximum atom distance is 4.0806Å between atoms H5 and H8.
picture of Thietane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 C4 92.653 S1 C3 C4 92.653
C2 S1 C3 78.537 C2 C4 C3 96.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H5 113.996 S1 C2 H6 114.008
S1 C3 H7 113.996 S1 C3 H8 114.008
C2 C4 H9 113.025 C2 C4 H10 112.993
C3 C4 H9 113.025 C3 C4 H10 112.993
C4 C2 H5 113.729 C4 C2 H6 113.733
C4 C3 H7 113.729 C4 C3 H8 113.733
H5 C2 H6 108.263 H7 C3 H8 108.263
H9 C4 H10 108.388

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