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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

B3LYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6242 0.0000   0.3646 -0.5066 0.0000
C2 -1.4903 0.7271 0.0000   1.6343 0.2804 0.0000
S3 0.8764 -0.7525 0.0000   -1.1509 0.0989 0.0000
H4 0.5309 1.5877 0.0000   0.4965 -1.5988 0.0000
H5 -1.9670 -0.2592 0.0000   1.4451 1.3594 0.0000
H6 -1.8219 1.3022 0.8810   2.2394 0.0073 0.8810
H7 -1.8219 1.3022 -0.8810   2.2394 0.0073 -0.8810
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.4939 1.6320 1.1001 2.1563 2.1343 2.1343
C2 1.4939 2.7911 2.1968 1.0954 1.1032 1.1032
S3 1.6320 2.7911 2.3656 2.8859 3.5041 3.5041
H4 1.1001 2.1968 2.3656 3.1066 2.5285 2.5285
H5 2.1563 1.0954 2.8859 3.1066 1.7987 1.7987
H6 2.1343 1.1032 3.5041 2.5285 1.7987 1.7621
H7 2.1343 1.1032 3.5041 2.5285 1.7987 1.7621
Maximum atom distance is 3.5041Å 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 126.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.848 C1 C2 H6 109.616
C1 C2 H7 109.616 C2 C1 H4 114.908
S3 C1 H4 118.665 H5 C2 H6 109.794
H5 C2 H7 109.794 H6 C2 H7 106.003

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