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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

wB97X-D/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6396 -0.3512 -0.0543   -1.6391 0.3535 -0.0553
C2 0.4967 0.6454 0.0911   -0.4974 -0.6357 0.1420
S3 -1.1659 -0.0988 -0.0785   1.1650 0.0884 -0.1014
H4 2.6036 0.1647 0.0208   -2.6036 -0.1521 0.0684
H5 1.6034 -1.1106 0.7342   -1.5892 1.1647 0.6789
H6 1.5928 -0.8630 -1.0197   -1.6044 0.7980 -1.0539
H7 0.5549 1.1767 1.0452   -0.5437 -1.1003 1.1308
H8 0.5399 1.3992 -0.7005   -0.5543 -1.4415 -0.5956
H9 -1.0582 -0.9518 0.9554   1.0747 1.0104 0.8733
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5234 2.8170 1.0959 1.0953 1.0937 2.1725 2.1659 2.9425
C2 1.5234 1.8295 2.1622 2.1730 2.1705 1.0935 1.0939 2.3908
S3 2.8170 1.8295 3.7800 3.0583 3.0134 2.4188 2.3538 1.3447
H4 1.0959 2.1622 3.7800 1.7708 1.7778 2.5041 2.5106 3.9406
H5 1.0953 2.1730 3.0583 1.7708 1.7713 2.5352 3.0803 2.6754
H6 1.0937 2.1705 3.0134 1.7778 1.7713 3.0824 2.5156 3.3071
H7 2.1725 1.0935 2.4188 2.5041 2.5352 3.0824 1.7598 2.6721
H8 2.1659 1.0939 2.3538 2.5106 3.0803 2.5156 1.7598 3.2898
H9 2.9425 2.3908 1.3447 3.9406 2.6754 3.3071 2.6721 3.2898
Maximum atom distance is 3.9406Å 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 114.005
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.172 C1 C2 H8 110.615
C2 C1 H4 110.204 C2 C1 H5 111.101
C2 C1 H6 110.997 C2 S3 H9 96.541
S3 C2 H7 109.081 S3 C2 H8 104.423
H4 C1 H5 107.826 H4 C1 H6 108.569
H5 C1 H6 108.037 H7 C2 H8 107.129

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