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

MP3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6361 -0.3519 -0.0544   -1.6356 0.3542 -0.0556
C2 0.4943 0.6472 0.0909   -0.4950 -0.6372 0.1429
S3 -1.1635 -0.0991 -0.0784   1.1626 0.0885 -0.1016
H4 2.6009 0.1616 0.0168   -2.6009 -0.1490 0.0648
H5 1.5981 -1.1093 0.7348   -1.5838 1.1646 0.6781
H6 1.5834 -0.8644 -1.0182   -1.5951 0.7980 -1.0535
H7 0.5559 1.1765 1.0449   -0.5445 -1.0984 1.1322
H8 0.5433 1.4011 -0.6994   -0.5578 -1.4441 -0.5921
H9 -1.0481 -0.9508 0.9564   1.0648 1.0108 0.8728
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5242 2.8111 1.0952 1.0945 1.0929 2.1706 2.1641 2.9301
C2 1.5242 1.8259 2.1632 2.1722 2.1682 1.0927 1.0933 2.3836
S3 2.8111 1.8259 3.7746 3.0509 3.0024 2.4177 2.3557 1.3452
H4 1.0952 2.1632 3.7746 1.7710 1.7774 2.5039 2.5066 3.9289
H5 1.0945 2.1722 3.0509 1.7710 1.7700 2.5312 3.0776 2.6602
H6 1.0929 2.1682 3.0024 1.7774 1.7700 3.0785 2.5132 3.2911
H7 2.1706 1.0927 2.4177 2.5039 2.5312 3.0785 1.7587 2.6657
H8 2.1641 1.0933 2.3557 2.5066 3.0776 2.5132 1.7587 3.2872
H9 2.9301 2.3836 1.3452 3.9289 2.6602 3.2911 2.6657 3.2872
Maximum atom distance is 3.9289Å 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 113.792
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.008 C1 C2 H8 110.457
C2 C1 H4 110.268 C2 C1 H5 111.028
C2 C1 H6 110.813 C2 S3 H9 96.290
S3 C2 H7 109.277 S3 C2 H8 104.805
H4 C1 H5 107.951 H4 C1 H6 108.643
H5 C1 H6 108.042 H7 C2 H8 107.130

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