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Geometry for CH3CHS (Thioacetaldehyde) 1A' C1

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

B3LYPultrafine/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 0.6244 0.0000   0.3552 -0.5135 0.0000
C2 -1.4910 0.7257 0.0000   1.6391 0.2514 0.0000
S3 0.8768 -0.7516 0.0000   -1.1487 0.1194 0.0000
H4 0.5298 1.5886 0.0000   0.4680 -1.6079 0.0000
H5 -1.9654 -0.2619 0.0000   1.4674 1.3335 0.0000
H6 -1.8232 1.2995 0.8815   2.2387 -0.0315 0.8815
H7 -1.8232 1.2995 -0.8815   2.2387 -0.0315 -0.8815
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7
C1 1.4945 1.6316 1.1001 2.1560 2.1347 2.1347
C2 1.4945 2.7908 2.1974 1.0956 1.1030 1.1030
S3 1.6316 2.7908 2.3658 2.8840 3.5035 3.5035
H4 1.1001 2.1974 2.3658 3.1065 2.5293 2.5293
H5 2.1560 1.0956 2.8840 3.1065 1.7987 1.7987
H6 2.1347 1.1030 3.5035 2.5293 1.7987 1.7630
H7 2.1347 1.1030 3.5035 2.5293 1.7987 1.7630
Maximum atom distance is 3.5035Å 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 126.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.773 C1 C2 H6 109.617
C1 C2 H7 109.617 C2 C1 H4 114.905
S3 C1 H4 118.708 H5 C2 H6 109.789
H5 C2 H7 109.789 H6 C2 H7 106.096

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