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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

B3LYP/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6798 -0.3676 -0.0571   1.6773 -0.3793 -0.0530
C2 0.5454 0.6649 0.0953   0.5494 0.6670 0.0426
S3 -1.2075 -0.0965 -0.0821   -1.2089 -0.0957 -0.0600
H4 2.6577 0.1339 -0.0022   2.6580 0.1198 -0.0450
H5 1.6427 -1.1208 0.7410   1.6474 -1.0759 0.7953
H6 1.6107 -0.8879 -1.0193   1.5935 -0.9640 -0.9763
H7 0.5900 1.1807 1.0602   0.6088 1.2475 0.9691
H8 0.5769 1.4165 -0.7003   0.5739 1.3622 -0.8030
H9 -1.1086 -0.9617 1.0055   -1.0995 -0.8848 1.0831
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5414 2.9001 1.1004 1.0980 1.0961 2.1984 2.1939 3.0426
C2 1.5414 1.9194 2.1802 2.1931 2.1882 1.0950 1.0950 2.4920
S3 2.9001 1.9194 3.8729 3.1386 3.0736 2.4834 2.4199 1.3933
H4 1.1004 2.1802 3.8729 1.7768 1.7818 2.5494 2.5420 4.0498
H5 1.0980 2.1931 3.1386 1.7768 1.7760 2.5509 3.1067 2.7685
H6 1.0961 2.1882 3.0736 1.7818 1.7760 3.1056 2.5458 3.3912
H7 2.1984 1.0950 2.4834 2.5494 2.5509 3.1056 1.7762 2.7346
H8 2.1939 1.0950 2.4199 2.5420 3.1067 2.5458 1.7762 3.3774
H9 3.0426 2.4920 1.3933 4.0498 2.7685 3.3912 2.7346 3.3774
Maximum atom distance is 4.0498Å 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 113.408
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.880 C1 C2 H8 111.515
C2 C1 H4 110.107 C2 C1 H5 111.268
C2 C1 H6 111.000 C2 S3 H9 96.273
S3 C2 H7 107.793 S3 C2 H8 103.381
H4 C1 H5 107.844 H4 C1 H6 108.433
H5 C1 H6 108.079 H7 C2 H8 108.401

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