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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

B3LYPultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6217 0.0000   -0.3556 0.5100 0.0000
C2 -1.4920 0.7227 0.0000   -1.6372 -0.2605 0.0000
S3 0.8784 -0.7487 0.0000   1.1487 -0.1117 0.0000
H4 0.5189 1.5867 0.0000   -0.4819 1.5984 0.0000
H5 -1.9673 -0.2602 0.0000   -1.4649 -1.3387 0.0000
H6 -1.8267 1.2926 0.8789   -2.2378 0.0155 0.8789
H7 -1.8267 1.2926 -0.8789   -2.2378 0.0155 -0.8789
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.4954 1.6277 1.0957 2.1559 2.1353 2.1353
C2 1.4954 2.7899 2.1887 1.0918 1.0997 1.0997
S3 1.6277 2.7899 2.3629 2.8872 3.5010 3.5010
H4 1.0957 2.1887 2.3629 3.0972 2.5221 2.5221
H5 2.1559 1.0918 2.8872 3.0972 1.7898 1.7898
H6 2.1353 1.0997 3.5010 2.5221 1.7898 1.7578
H7 2.1353 1.0997 3.5010 2.5221 1.7898 1.7578
Maximum atom distance is 3.5010Å 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 126.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.933 C1 C2 H6 109.798
C1 C2 H7 109.798 C2 C1 H4 114.396
S3 C1 H4 119.073 H5 C2 H6 109.514
H5 C2 H7 109.514 H6 C2 H7 106.114

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