return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH2SH (ethanethiol) 1A C1

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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6499 -0.3523 -0.0555   -1.6494 0.3544 -0.0563
C2 0.5040 0.6463 0.0932   -0.5046 -0.6362 0.1449
S3 -1.1752 -0.0983 -0.0793   1.1742 0.0877 -0.1026
H4 2.6227 0.1683 0.0081   -2.6228 -0.1566 0.0570
H5 1.6231 -1.1128 0.7439   -1.6087 1.1683 0.6881
H6 1.5962 -0.8760 -1.0237   -1.6081 0.8096 -1.0591
H7 0.5612 1.1859 1.0534   -0.5496 -1.1079 1.1409
H8 0.5398 1.4059 -0.7061   -0.5543 -1.4492 -0.5993
H9 -1.0634 -0.9628 0.9663   1.0802 1.0230 0.8821
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5272 2.8365 1.1052 1.1037 1.1021 2.1866 2.1788 2.9629
C2 1.5272 1.8449 2.1737 2.1841 2.1813 1.1029 1.1033 2.4100
S3 2.8365 1.8449 3.8082 3.0882 3.0294 2.4387 2.3657 1.3613
H4 1.1052 2.1737 3.8082 1.7838 1.7914 2.5255 2.5260 3.9730
H5 1.1037 2.1841 3.0882 1.7838 1.7836 2.5510 3.1016 2.6998
H6 1.1021 2.1813 3.0294 1.7914 1.7836 3.1044 2.5346 3.3228
H7 2.1866 1.1029 2.4387 2.5255 2.5510 3.1044 1.7733 2.6952
H8 2.1788 1.1033 2.3657 2.5260 3.1016 2.5346 1.7733 3.3133
H9 2.9629 2.4100 1.3613 3.9730 2.6998 3.3228 2.6952 3.3133
Maximum atom distance is 3.9730Å 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 114.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.456 C1 C2 H8 110.810
C2 C1 H4 110.295 C2 C1 H5 111.209
C2 C1 H6 111.084 C2 S3 H9 96.301
S3 C2 H7 109.034 S3 C2 H8 103.867
H4 C1 H5 107.712 H4 C1 H6 108.498
H5 C1 H6 107.922 H7 C2 H8 106.987

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