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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

PBEPBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6231 0.0000   0.3581 -0.5100 0.0000
C2 -1.4876 0.7306 0.0000   1.6373 0.2569 0.0000
S3 0.8759 -0.7548 0.0000   -1.1506 0.1144 0.0000
H4 0.5323 1.5895 0.0000   0.4778 -1.6068 0.0000
H5 -1.9744 -0.2529 0.0000   1.4705 1.3415 0.0000
H6 -1.8235 1.3085 0.8805   2.2443 -0.0231 0.8805
H7 -1.8235 1.3085 -0.8805   2.2443 -0.0231 -0.8805
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.4914 1.6327 1.1033 2.1600 2.1378 2.1378
C2 1.4914 2.7914 2.1949 1.0974 1.1055 1.1055
S3 1.6327 2.7914 2.3693 2.8941 3.5098 3.5098
H4 1.1033 2.1949 2.3693 3.1109 2.5306 2.5306
H5 2.1600 1.0974 2.8941 3.1109 1.7989 1.7989
H6 2.1378 1.1055 3.5098 2.5306 1.7989 1.7609
H7 2.1378 1.1055 3.5098 2.5306 1.7989 1.7609
Maximum atom distance is 3.5098Å 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 126.576
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 112.204 C1 C2 H6 109.923
C1 C2 H7 109.923 C2 C1 H4 114.712
S3 C1 H4 118.712 H5 C2 H6 109.496
H5 C2 H7 109.496 H6 C2 H7 105.586

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