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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/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6348 -0.3486 -0.0532   1.6323 -0.3605 -0.0502
C2 0.4963 0.6416 0.0914   0.5004 0.6436 0.0409
S3 -1.1618 -0.0999 -0.0808   -1.1632 -0.0987 -0.0588
H4 2.6010 0.1627 0.0100   2.6016 0.1486 -0.0346
H5 1.6082 -1.1038 0.7373   1.6126 -1.0597 0.7904
H6 1.5836 -0.8691 -1.0118   1.5661 -0.9451 -0.9702
H7 0.5491 1.1789 1.0407   0.5683 1.2442 0.9503
H8 0.5334 1.3938 -0.7003   0.5306 1.3397 -0.8009
H9 -1.0729 -0.9223 0.9870   -1.0641 -0.8466 1.0615
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5158 2.8078 1.0950 1.0935 1.0920 2.1699 2.1605 2.9568
C2 1.5158 1.8245 2.1600 2.1679 2.1637 1.0920 1.0927 2.3896
S3 2.8078 1.8245 3.7730 3.0578 2.9993 2.4125 2.3428 1.3507
H4 1.0950 2.1600 3.7730 1.7660 1.7731 2.5109 2.5090 3.9534
H5 1.0935 2.1679 3.0578 1.7660 1.7649 2.5346 3.0757 2.6988
H6 1.0920 2.1637 2.9993 1.7731 1.7649 3.0785 2.5141 3.3250
H7 2.1699 1.0920 2.4125 2.5109 2.5346 3.0785 1.7542 2.6549
H8 2.1605 1.0927 2.3428 2.5090 3.0757 2.5141 1.7542 3.2851
H9 2.9568 2.3896 1.3507 3.9534 2.6988 3.3250 2.6549 3.2851
Maximum atom distance is 3.9534Å 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 114.086
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.594 C1 C2 H8 110.797
C2 C1 H4 110.621 C2 C1 H5 111.340
C2 C1 H6 111.098 C2 S3 H9 96.489
S3 C2 H7 109.024 S3 C2 H8 104.019
H4 C1 H5 107.592 H4 C1 H6 108.334
H5 C1 H6 107.713 H7 C2 H8 106.825

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