return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H6S (Thietane) 1A' CS

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

HF/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.3193 1.0384 0.0000   -0.0820 0.3086 1.0384
C2 -0.1926 -0.2987 1.1470   1.1580 0.1085 -0.2987
C3 -0.1926 -0.2987 -1.1470   -1.0591 -0.4807 -0.2987
C4 -0.1926 -1.3232 0.0000   0.0495 -0.1861 -1.3232
H5 -1.1731 -0.1068 1.5567   1.8058 -0.7339 -0.1068
H6 0.5026 -0.4843 1.9503   1.7558 0.9866 -0.4843
H7 -1.1731 -0.1068 -1.5567   -1.2032 -1.5336 -0.1068
H8 0.5026 -0.4843 -1.9503   -2.0139 -0.0152 -0.4843
H9 -1.0262 -2.0137 0.0000   0.2636 -0.9918 -2.0137
H10 0.7245 -1.8960 0.0000   -0.1861 0.7002 -1.8960
Atom - Atom Distances (Å)
  S1 C2 C3 C4 H5 H6 H7 H8 H9 H10
S1 1.8345 1.8345 2.4164 2.4418 2.4811 2.4418 2.4811 3.3356 2.9623
C2 1.8345 2.2941 1.5380 1.0799 1.0784 2.8825 3.1798 2.2253 2.1699
C3 1.8345 2.2941 1.5380 2.8825 3.1798 1.0799 1.0784 2.2253 2.1699
C4 2.4164 1.5380 1.5380 2.2056 2.2339 2.2056 2.2339 1.0825 1.0813
H5 2.4418 1.0799 2.8825 2.2056 1.7622 3.1135 3.9051 2.4661 3.0374
H6 2.4811 1.0784 3.1798 2.2339 1.7622 3.9051 3.9005 2.9120 2.4178
H7 2.4418 2.8825 1.0799 2.2056 3.1135 3.9051 1.7622 2.4661 3.0374
H8 2.4811 3.1798 1.0784 2.2339 3.9051 3.9005 1.7622 2.9120 2.4178
H9 3.3356 2.2253 2.2253 1.0825 2.4661 2.9120 2.4661 2.9120 1.7547
H10 2.9623 2.1699 2.1699 1.0813 3.0374 2.4178 3.0374 2.4178 1.7547
Maximum atom distance is 3.9051Å 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 91.100 S1 C3 C4 91.100
C2 S1 C3 77.401 C2 C4 C3 96.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H5 111.167 S1 C2 H6 114.288
S1 C3 H7 111.167 S1 C3 H8 114.288
C2 C4 H9 115.147 C2 C4 H10 110.667
C3 C4 H9 115.147 C3 C4 H10 110.667
C4 C2 H5 113.662 C4 C2 H6 116.157
C4 C3 H7 113.662 C4 C3 H8 116.157
H5 C2 H6 109.471 H7 C3 H8 109.471
H9 C4 H10 108.372

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