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Geometry for CH3CH2SH (ethanethiol) 1A C1

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

PBE1PBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6310 -0.3470 -0.0529   1.6286 -0.3586 -0.0499
C2 0.4909 0.6393 0.0910   0.4949 0.6413 0.0409
S3 -1.1564 -0.0998 -0.0803   -1.1577 -0.0988 -0.0585
H4 2.5940 0.1662 0.0163   2.5947 0.1530 -0.0282
H5 1.5974 -1.1019 0.7352   1.6019 -1.0577 0.7883
H6 1.5822 -0.8633 -1.0122   1.5649 -0.9389 -0.9710
H7 0.5430 1.1747 1.0398   0.5619 1.2400 0.9501
H8 0.5265 1.3913 -0.6998   0.5235 1.3374 -0.7999
H9 -1.0729 -0.9240 0.9759   -1.0642 -0.8494 1.0503
Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C1 1.5144 2.7984 1.0934 1.0918 1.0906 2.1664 2.1587 2.9500
C2 1.5144 1.8135 2.1570 2.1612 2.1601 1.0907 1.0919 2.3816
S3 2.7984 1.8135 3.7610 3.0417 2.9919 2.4014 2.3322 1.3423
H4 1.0934 2.1570 3.7610 1.7658 1.7724 2.5042 2.5076 3.9441
H5 1.0918 2.1612 3.0417 1.7658 1.7637 2.5273 3.0695 2.6870
H6 1.0906 2.1601 2.9919 1.7724 1.7637 3.0732 2.5090 3.3176
H7 2.1664 1.0907 2.4014 2.5042 2.5273 3.0732 1.7532 2.6495
H8 2.1587 1.0919 2.3322 2.5076 3.0695 2.5090 1.7532 3.2751
H9 2.9500 2.3816 1.3423 3.9441 2.6870 3.3176 2.6495 3.2751
Maximum atom distance is 3.9441Å 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 114.171
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.493 C1 C2 H8 110.803
C2 C1 H4 110.572 C2 C1 H5 111.009
C2 C1 H6 110.993 C2 S3 H9 96.861
S3 C2 H7 109.004 S3 C2 H8 103.996
H4 C1 H5 107.819 H4 C1 H6 108.497
H5 C1 H6 107.833 H7 C2 H8 106.884

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