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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6299 -0.3513 -0.0534   -1.6293 0.3539 -0.0547
C2 0.4902 0.6483 0.0899   -0.4911 -0.6388 0.1398
S3 -1.1578 -0.1011 -0.0794   1.1569 0.0906 -0.1018
H4 2.5969 0.1556 0.0162   -2.5969 -0.1431 0.0619
H5 1.5890 -1.1077 0.7344   -1.5750 1.1611 0.6799
H6 1.5738 -0.8654 -1.0144   -1.5848 0.8021 -1.0487
H7 0.5518 1.1791 1.0421   -0.5412 -1.1043 1.1263
H8 0.5390 1.3990 -0.7025   -0.5534 -1.4407 -0.5996
H9 -1.0468 -0.9258 0.9762   1.0633 0.9847 0.8975
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5227 2.7989 1.0940 1.0929 1.0913 2.1690 2.1621 2.9248
C2 1.5227 1.8183 2.1648 2.1694 2.1645 1.0919 1.0926 2.3719
S3 2.7989 1.8183 3.7646 3.0365 2.9866 2.4123 2.3489 1.3441
H4 1.0940 2.1648 3.7646 1.7684 1.7752 2.5065 2.5095 3.9201
H5 1.0929 2.1694 3.0365 1.7684 1.7656 2.5298 3.0742 2.6531
H6 1.0913 2.1645 2.9866 1.7752 1.7656 3.0747 2.5091 3.2914
H7 2.1690 1.0919 2.4123 2.5065 2.5298 3.0747 1.7584 2.6440
H8 2.1621 1.0926 2.3489 2.5095 3.0742 2.5091 1.7584 3.2768
H9 2.9248 2.3719 1.3441 3.9201 2.6531 3.2914 2.6440 3.2768
Maximum atom distance is 3.9201Å 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 113.515
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.039 C1 C2 H8 110.449
C2 C1 H4 110.573 C2 C1 H5 111.012
C2 C1 H6 110.712 C2 S3 H9 96.024
S3 C2 H7 109.430 S3 C2 H8 104.841
H4 C1 H5 107.928 H4 C1 H6 108.644
H5 C1 H6 107.868 H7 C2 H8 107.213

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