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

PBEPBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6516 -0.3517 -0.0549   1.6492 -0.3631 -0.0513
C2 0.5034 0.6455 0.0926   0.5073 0.6477 0.0421
S3 -1.1755 -0.0990 -0.0798   -1.1768 -0.0982 -0.0583
H4 2.6231 0.1705 0.0063   2.6237 0.1570 -0.0378
H5 1.6281 -1.1101 0.7456   1.6326 -1.0651 0.7993
H6 1.5990 -0.8780 -1.0212   1.5821 -0.9538 -0.9787
H7 0.5596 1.1850 1.0522   0.5780 1.2511 0.9619
H8 0.5383 1.4046 -0.7064   0.5354 1.3504 -0.8071
H9 -1.0700 -0.9504 0.9740   -1.0617 -0.8763 1.0497
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5279 2.8385 1.1046 1.1030 1.1016 2.1862 2.1790 2.9706
C2 1.5279 1.8447 2.1739 2.1848 2.1822 1.1023 1.1027 2.4082
S3 2.8385 1.8447 3.8091 3.0925 3.0317 2.4374 2.3645 1.3589
H4 1.1046 2.1739 3.8091 1.7823 1.7899 2.5261 2.5253 3.9789
H5 1.1030 2.1848 3.0925 1.7823 1.7822 2.5502 3.1015 2.7125
H6 1.1016 2.1822 3.0317 1.7899 1.7822 3.1041 2.5367 3.3332
H7 2.1862 1.1023 2.4374 2.5261 2.5502 3.1041 1.7724 2.6874
H8 2.1790 1.1027 2.3645 2.5253 3.1015 2.5367 1.7724 3.3101
H9 2.9706 2.4082 1.3589 3.9789 2.7125 3.3332 2.6874 3.3101
Maximum atom distance is 3.9789Å 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 114.300
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.420 C1 C2 H8 110.826
C2 C1 H4 110.307 C2 C1 H5 111.266
C2 C1 H6 111.144 C2 S3 H9 96.302
S3 C2 H7 108.984 S3 C2 H8 103.826
H4 C1 H5 107.670 H4 C1 H6 108.449
H5 C1 H6 107.879 H7 C2 H8 106.991

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