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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

B2PLYP=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6204 0.0000   0.3523 -0.5107 0.0000
C2 -1.5434 0.6698 0.0000   1.6508 0.3250 0.0000
S3 0.9132 -0.7164 0.0000   -1.1585 0.0712 0.0000
H4 0.4432 1.6380 0.0000   0.5654 -1.6000 0.0000
H5 -1.9779 -0.3404 0.0000   1.4348 1.4034 0.0000
H6 -1.9084 1.2122 0.8883   2.2592 0.0859 0.8883
H7 -1.9084 1.2122 -0.8883   2.2592 0.0859 -0.8883
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.5442 1.6190 1.1099 2.1990 2.1866 2.1866
C2 1.5442 2.8207 2.2099 1.0997 1.1029 1.1029
S3 1.6190 2.8207 2.4009 2.9155 3.5313 3.5313
H4 1.1099 2.2099 2.4009 3.1267 2.5496 2.5496
H5 2.1990 1.0997 2.9155 3.1267 1.7901 1.7901
H6 2.1866 1.1029 3.5313 2.5496 1.7901 1.7765
H7 2.1866 1.1029 3.5313 2.5496 1.7901 1.7765
Maximum atom distance is 3.5313Å 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 126.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.441 C1 C2 H6 110.275
C1 C2 H7 110.275 C2 C1 H4 111.699
S3 C1 H4 122.129 H5 C2 H6 108.722
H5 C2 H7 108.722 H6 C2 H7 107.293

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