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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/aug-cc-pVQZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6464 -0.3498 -0.0525   1.6440 -0.3613 -0.0496
C2 0.5009 0.6414 0.0908   0.5048 0.6434 0.0403
S3 -1.1684 -0.0997 -0.0810   -1.1698 -0.0988 -0.0590
H4 2.6058 0.1669 0.0195   2.6065 0.1540 -0.0255
H5 1.6139 -1.1041 0.7337   1.6185 -1.0600 0.7866
H6 1.6033 -0.8634 -1.0116   1.5860 -0.9389 -0.9709
H7 0.5501 1.1715 1.0397   0.5689 1.2368 0.9502
H8 0.5356 1.3911 -0.6987   0.5325 1.3374 -0.7988
H9 -1.0976 -0.9157 0.9843   -1.0886 -0.8406 1.0585
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5216 2.8260 1.0920 1.0900 1.0889 2.1701 2.1639 2.9874
C2 1.5216 1.8344 2.1589 2.1677 2.1668 1.0881 1.0893 2.4037
S3 2.8260 1.8344 3.7849 3.0682 3.0219 2.4136 2.3469 1.3438
H4 1.0920 2.1589 3.7849 1.7633 1.7690 2.5052 2.5100 3.9771
H5 1.0900 2.1677 3.0682 1.7633 1.7619 2.5305 3.0726 2.7295
H6 1.0889 2.1668 3.0219 1.7690 1.7619 3.0754 2.5141 3.3588
H7 2.1701 1.0881 2.4136 2.5052 2.5305 3.0754 1.7523 2.6597
H8 2.1639 1.0893 2.3469 2.5100 3.0726 2.5141 1.7523 3.2895
H9 2.9874 2.4037 1.3438 3.9771 2.7295 3.3588 2.6597 3.2895
Maximum atom distance is 3.9771Å 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 114.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.433 C1 C2 H8 110.865
C2 C1 H4 110.303 C2 C1 H5 111.126
C2 C1 H6 111.124 C2 S3 H9 97.071
S3 C2 H7 108.642 S3 C2 H8 103.838
H4 C1 H5 107.825 H4 C1 H6 108.417
H5 C1 H6 107.926 H7 C2 H8 107.172

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