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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

mPW1PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6168 0.0000   0.3517 -0.5067 0.0000
C2 -1.4848 0.7085 0.0000   1.6238 0.2645 0.0000
S3 0.8740 -0.7382 0.0000   -1.1389 0.1081 0.0000
H4 0.5143 1.5824 0.0000   0.4797 -1.5932 0.0000
H5 -1.9503 -0.2765 0.0000   1.4445 1.3391 0.0000
H6 -1.8196 1.2764 0.8763   2.2226 -0.0110 0.8763
H7 -1.8196 1.2764 -0.8763   2.2226 -0.0110 -0.8763
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.4876 1.6124 1.0940 2.1451 2.1246 2.1246
C2 1.4876 2.7671 2.1817 1.0895 1.0966 1.0966
S3 1.6124 2.7671 2.3482 2.8617 3.4759 3.4759
H4 1.0940 2.1817 2.3482 3.0870 2.5117 2.5117
H5 2.1451 1.0895 2.8617 3.0870 1.7878 1.7878
H6 2.1246 1.0966 3.4759 2.5117 1.7878 1.7527
H7 2.1246 1.0966 3.4759 2.5117 1.7878 1.7527
Maximum atom distance is 3.4759Å 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 126.358
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.759 C1 C2 H6 109.675
C1 C2 H7 109.675 C2 C1 H4 114.508
S3 C1 H4 119.134 H5 C2 H6 109.738
H5 C2 H7 109.738 H6 C2 H7 106.097

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