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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

PBEPBE/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6498 -0.3513 -0.0543   1.6473 -0.3632 -0.0509
C2 0.5043 0.6449 0.0924   0.5084 0.6470 0.0415
S3 -1.1738 -0.0997 -0.0808   -1.1752 -0.0987 -0.0589
H4 2.6207 0.1680 0.0052   2.6213 0.1537 -0.0395
H5 1.6252 -1.1078 0.7452   1.6297 -1.0628 0.7990
H6 1.5955 -0.8776 -1.0182   1.5781 -0.9542 -0.9755
H7 0.5552 1.1835 1.0498   0.5742 1.2498 0.9588
H8 0.5363 1.4009 -0.7065   0.5335 1.3461 -0.8080
H9 -1.0768 -0.9329 0.9889   -1.0681 -0.8569 1.0643
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5252 2.8349 1.1027 1.1010 1.0996 2.1847 2.1761 2.9767
C2 1.5252 1.8441 2.1712 2.1805 2.1777 1.0997 1.1004 2.4069
S3 2.8349 1.8441 3.8049 3.0875 3.0253 2.4320 2.3597 1.3594
H4 1.1027 2.1712 3.8049 1.7795 1.7866 2.5276 2.5242 3.9814
H5 1.1010 2.1805 3.0875 1.7795 1.7786 2.5471 3.0963 2.7186
H6 1.0996 2.1777 3.0253 1.7866 1.7786 3.0995 2.5319 3.3426
H7 2.1847 1.0997 2.4320 2.5276 2.5471 3.0995 1.7699 2.6733
H8 2.1761 1.1004 2.3597 2.5242 3.0963 2.5319 1.7699 3.3051
H9 2.9767 2.4069 1.3594 3.9814 2.7186 3.3426 2.6733 3.3051
Maximum atom distance is 3.9814Å 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 114.246
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.648 C1 C2 H8 110.920
C2 C1 H4 110.395 C2 C1 H5 111.235
C2 C1 H6 111.094 C2 S3 H9 96.237
S3 C2 H7 108.765 S3 C2 H8 103.631
H4 C1 H5 107.705 H4 C1 H6 108.432
H5 C1 H6 107.854 H7 C2 H8 107.117

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