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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

CCSD/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6341 -0.3518 -0.0530   -1.6336 0.3543 -0.0540
C2 0.4961 0.6476 0.0898   -0.4969 -0.6378 0.1410
S3 -1.1610 -0.1004 -0.0794   1.1601 0.0898 -0.1024
H4 2.5986 0.1542 0.0199   -2.5985 -0.1415 0.0670
H5 1.5891 -1.1061 0.7331   -1.5748 1.1605 0.6778
H6 1.5814 -0.8636 -1.0129   -1.5929 0.7988 -1.0474
H7 0.5504 1.1770 1.0390   -0.5393 -1.1007 1.1249
H8 0.5368 1.3956 -0.7013   -0.5513 -1.4381 -0.5963
H9 -1.0618 -0.9256 0.9717   1.0786 0.9855 0.8909
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5213 2.8065 1.0916 1.0904 1.0890 2.1689 2.1629 2.9406
C2 1.5213 1.8259 2.1607 2.1643 2.1628 1.0882 1.0895 2.3832
S3 2.8065 1.8259 3.7695 3.0389 2.9957 2.4107 2.3468 1.3400
H4 1.0916 2.1607 3.7695 1.7652 1.7712 2.5059 2.5124 3.9332
H5 1.0904 2.1643 3.0389 1.7652 1.7628 2.5269 3.0698 2.6678
H6 1.0890 2.1628 2.9957 1.7712 1.7628 3.0720 2.5084 3.3059
H7 2.1689 1.0882 2.4107 2.5059 2.5269 3.0720 1.7540 2.6504
H8 2.1629 1.0895 2.3468 2.5124 3.0698 2.5084 1.7540 3.2776
H9 2.9406 2.3832 1.3400 3.9332 2.6678 3.3059 2.6504 3.2776
Maximum atom distance is 3.9332Å 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 113.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.354 C1 C2 H8 110.791
C2 C1 H4 110.493 C2 C1 H5 110.849
C2 C1 H6 110.807 C2 S3 H9 96.455
S3 C2 H7 108.991 S3 C2 H8 104.352
H4 C1 H5 107.995 H4 C1 H6 108.634
H5 C1 H6 107.964 H7 C2 H8 107.308

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