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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

CISD/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6147 0.0000   0.3473 -0.5072 0.0000
C2 -1.4880 0.6929 0.0000   1.6192 0.2688 0.0000
S3 0.8753 -0.7263 0.0000   -1.1326 0.1048 0.0000
H4 0.5053 1.5720 0.0000   0.4711 -1.5826 0.0000
H5 -1.9342 -0.2913 0.0000   1.4314 1.3330 0.0000
H6 -1.8241 1.2471 0.8724   2.2097 0.0015 0.8724
H7 -1.8241 1.2471 -0.8724   2.2097 0.0015 -0.8724
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.4900 1.6014 1.0825 2.1359 2.1186 2.1186
C2 1.4900 2.7567 2.1785 1.0806 1.0868 1.0868
S3 1.6014 2.7567 2.3279 2.8430 3.4558 3.4558
H4 1.0825 2.1785 2.3279 3.0697 2.5086 2.5086
H5 2.1359 1.0806 2.8430 3.0697 1.7720 1.7720
H6 2.1186 1.0868 3.4558 2.5086 1.7720 1.7448
H7 2.1186 1.0868 3.4558 2.5086 1.7720 1.7448
Maximum atom distance is 3.4558Å 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 126.141
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.380 C1 C2 H6 109.612
C1 C2 H7 109.612 C2 C1 H4 114.820
S3 C1 H4 119.038 H5 C2 H6 109.676
H5 C2 H7 109.676 H6 C2 H7 106.774

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