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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 1.6619 -0.3552 -0.0536   1.6594 -0.3671 -0.0505
C2 0.5073 0.6514 0.0914   0.5114 0.6534 0.0405
S3 -1.1814 -0.1012 -0.0815   -1.1828 -0.1001 -0.0594
H4 2.6295 0.1637 0.0097   2.6301 0.1497 -0.0349
H5 1.6326 -1.1093 0.7434   1.6371 -1.0652 0.7962
H6 1.6101 -0.8777 -1.0156   1.5927 -0.9533 -0.9741
H7 0.5611 1.1859 1.0465   0.5801 1.2511 0.9563
H8 0.5455 1.4038 -0.7053   0.5426 1.3497 -0.8059
H9 -1.0917 -0.9247 0.9979   -1.0828 -0.8489 1.0722
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5387 2.8548 1.0998 1.0976 1.0960 2.1902 2.1830 3.0021
C2 1.5387 1.8569 2.1790 2.1889 2.1863 1.0958 1.0965 2.4213
S3 2.8548 1.8569 3.8212 3.1008 3.0444 2.4424 2.3741 1.3606
H4 1.0998 2.1790 3.8212 1.7756 1.7818 2.5295 2.5283 4.0011
H5 1.0976 2.1889 3.1008 1.7756 1.7744 2.5511 3.0978 2.7424
H6 1.0960 2.1863 3.0444 1.7818 1.7744 3.1002 2.5367 3.3699
H7 2.1902 1.0958 2.4424 2.5295 2.5511 3.1002 1.7654 2.6812
H8 2.1830 1.0965 2.3741 2.5283 3.0978 2.5367 1.7654 3.3171
H9 3.0021 2.4213 1.3606 4.0011 2.7424 3.3699 2.6812 3.3171
Maximum atom distance is 4.0011Å 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 114.110
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.373 C1 C2 H8 110.750
C2 C1 H4 110.246 C2 C1 H5 111.160
C2 C1 H6 111.048 C2 S3 H9 96.402
S3 C2 H7 108.872 S3 C2 H8 104.010
H4 C1 H5 107.812 H4 C1 H6 108.484
H5 C1 H6 107.976 H7 C2 H8 107.276

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