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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

MP2/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6305 -0.3515 -0.0531   -1.6299 0.3542 -0.0543
C2 0.4919 0.6485 0.0896   -0.4928 -0.6389 0.1398
S3 -1.1576 -0.1009 -0.0784   1.1567 0.0904 -0.1009
H4 2.5951 0.1565 0.0167   -2.5951 -0.1438 0.0628
H5 1.5879 -1.1039 0.7359   -1.5737 1.1577 0.6817
H6 1.5746 -0.8655 -1.0125   -1.5857 0.8023 -1.0467
H7 0.5469 1.1829 1.0384   -0.5363 -1.1081 1.1230
H8 0.5305 1.3956 -0.7051   -0.5451 -1.4375 -0.6023
H9 -1.0478 -0.9340 0.9616   1.0643 0.9919 0.8822
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5221 2.7994 1.0924 1.0911 1.0898 2.1726 2.1650 2.9227
C2 1.5221 1.8195 2.1612 2.1656 2.1631 1.0903 1.0914 2.3738
S3 2.7994 1.8195 3.7627 3.0343 2.9870 2.4084 2.3414 1.3370
H4 1.0924 2.1612 3.7627 1.7664 1.7734 2.5085 2.5137 3.9182
H5 1.0911 2.1656 3.0343 1.7664 1.7646 2.5307 3.0728 2.6508
H6 1.0898 2.1631 2.9870 1.7734 1.7646 3.0754 2.5094 3.2831
H7 2.1726 1.0903 2.4084 2.5085 2.5307 3.0754 1.7565 2.6514
H8 2.1650 1.0914 2.3414 2.5137 3.0728 2.5094 1.7565 3.2705
H9 2.9227 2.3738 1.3370 3.9182 2.6508 3.2831 2.6514 3.2705
Maximum atom distance is 3.9182Å 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 113.511
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.462 C1 C2 H8 110.789
C2 C1 H4 110.431 C2 C1 H5 110.857
C2 C1 H6 110.735 C2 S3 H9 96.336
S3 C2 H7 109.142 S3 C2 H8 104.289
H4 C1 H5 107.989 H4 C1 H6 108.716
H5 C1 H6 108.020 H7 C2 H8 107.237

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