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Geometry for CH3CH2SH (ethanethiol) 1A C1

1910171554
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 INChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N

B1B95/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6364 -0.3480 -0.0535   -1.6360 0.3499 -0.0548
C2 0.4968 0.6389 0.0917   -0.4974 -0.6293 0.1418
S3 -1.1623 -0.0997 -0.0813   1.1614 0.0894 -0.1037
H4 2.6051 0.1692 0.0079   -2.6052 -0.1582 0.0549
H5 1.6104 -1.1037 0.7436   -1.5967 1.1580 0.6886
H6 1.5830 -0.8731 -1.0154   -1.5943 0.8081 -1.0509
H7 0.5484 1.1792 1.0459   -0.5374 -1.1031 1.1311
H8 0.5296 1.3960 -0.7036   -0.5434 -1.4386 -0.5996
H9 -1.0791 -0.9176 0.9927   1.0955 0.9789 0.9131
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5146 2.8099 1.0998 1.0987 1.0972 2.1736 2.1655 2.9654
C2 1.5146 1.8243 2.1616 2.1684 2.1660 1.0977 1.0985 2.3913
S3 2.8099 1.8243 3.7781 3.0621 3.0012 2.4151 2.3425 1.3525
H4 1.0998 2.1616 3.7781 1.7751 1.7828 2.5154 2.5137 3.9655
H5 1.0987 2.1684 3.0621 1.7751 1.7743 2.5359 3.0840 2.7075
H6 1.0972 2.1660 3.0012 1.7828 1.7743 3.0872 2.5210 3.3349
H7 2.1736 1.0977 2.4151 2.5154 2.5359 3.0872 1.7630 2.6549
H8 2.1655 1.0985 2.3425 2.5137 3.0840 2.5210 1.7630 3.2892
H9 2.9654 2.3913 1.3525 3.9655 2.7075 3.3349 2.6549 3.2892
Maximum atom distance is 3.9655Å between atoms H4 and H9.
picture of ethanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S3 114.292
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.630 C1 C2 H8 110.929
C2 C1 H4 110.545 C2 C1 H5 111.153
C2 C1 H6 111.052 C2 S3 H9 96.527
S3 C2 H7 108.931 S3 C2 H8 103.745
H4 C1 H5 107.686 H4 C1 H6 108.476
H5 C1 H6 107.802 H7 C2 H8 106.783

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