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 CH3CHS (Thioacetaldehyde) 1A' C1

1910171554
InChI=1S/C2H4S/c1-2-3/h2H,1H3 INChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4934 0.0000   -0.0564 -0.4902 0.0000
C2 -1.2133 -0.4080 0.0000   1.2520 0.2667 0.0000
S3 1.6122 -0.0097 0.0000   -1.6005 0.1938 0.0000
H4 -0.2124 1.5694 0.0000   0.0317 -1.5834 0.0000
H5 -0.9323 -1.4643 0.0000   1.0934 1.3482 0.0000
H6 -1.8376 -0.1943 0.8827   1.8477 -0.0169 0.8827
H7 -1.8376 -0.1943 -0.8827   1.8477 -0.0169 -0.8827
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.5115 1.6888 1.0967 2.1683 2.1514 2.1514
C2 1.5115 2.8534 2.2163 1.0930 1.1020 1.1020
S3 1.6888 2.8534 2.4130 2.9309 3.5656 3.5656
H4 1.0967 2.2163 2.4130 3.1179 2.5555 2.5555
H5 2.1683 1.0930 2.9309 3.1179 1.7921 1.7921
H6 2.1514 1.1020 3.5656 2.5555 1.7921 1.7653
H7 2.1514 1.1020 3.5656 2.5555 1.7921 1.7653
Maximum atom distance is 3.5656Å between atoms S3 and H6.
picture of Thioacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 S3 126.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.709 C1 C2 H6 109.817
C1 C2 H7 109.817 C2 C1 H4 115.444
S3 C1 H4 118.497 H5 C2 H6 109.458
H5 C2 H7 109.458 H6 C2 H7 106.441

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