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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

HSEh1PBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6371 -0.3494 -0.0541   -1.6367 0.3512 -0.0555
C2 0.4961 0.6424 0.0915   -0.4967 -0.6328 0.1420
S3 -1.1639 -0.0987 -0.0790   1.1630 0.0886 -0.1015
H4 2.6021 0.1666 0.0107   -2.6022 -0.1555 0.0575
H5 1.6095 -1.1044 0.7385   -1.5960 1.1584 0.6832
H6 1.5860 -0.8692 -1.0148   -1.5974 0.8039 -1.0501
H7 0.5533 1.1777 1.0439   -0.5422 -1.1016 1.1294
H8 0.5351 1.3965 -0.7006   -0.5488 -1.4390 -0.5962
H9 -1.0630 -0.9464 0.9619   1.0789 1.0058 0.8804
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5189 2.8124 1.0962 1.0949 1.0935 2.1708 2.1635 2.9460
C2 1.5189 1.8260 2.1606 2.1702 2.1672 1.0939 1.0944 2.3901
S3 2.8124 1.8260 3.7764 3.0613 3.0052 2.4164 2.3471 1.3462
H4 1.0962 2.1606 3.7764 1.7692 1.7768 2.5074 2.5081 3.9466
H5 1.0949 2.1702 3.0613 1.7692 1.7691 2.5331 3.0789 2.6865
H6 1.0935 2.1672 3.0052 1.7768 1.7691 3.0813 2.5172 3.3061
H7 2.1708 1.0939 2.4164 2.5074 2.5331 3.0813 1.7583 2.6704
H8 2.1635 1.0944 2.3471 2.5081 3.0789 2.5172 1.7583 3.2874
H9 2.9460 2.3901 1.3462 3.9466 2.6865 3.3061 2.6704 3.2874
Maximum atom distance is 3.9466Å 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 114.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.329 C1 C2 H8 110.719
C2 C1 H4 110.376 C2 C1 H5 111.220
C2 C1 H6 111.069 C2 S3 H9 96.614
S3 C2 H7 109.113 S3 C2 H8 104.149
H4 C1 H5 107.700 H4 C1 H6 108.472
H5 C1 H6 107.881 H7 C2 H8 106.928

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