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Geometry for CH3CSNH2 (Ethanethioamide) 1A C1

1910171554
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) INChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2872 0.0627 -0.0090   0.2841 -0.0753 -0.0089
S2 -1.3724 -0.1169 0.0004   -1.3659 0.1772 0.0002
C3 1.2427 -1.1133 -0.0003   1.2904 1.0576 -0.0003
N4 0.8817 1.2794 0.0000   0.8245 -1.3170 0.0002
H5 0.9104 -1.8654 -0.7307   0.9916 1.8234 -0.7308
H6 2.2858 -0.8280 -0.2262   2.3201 0.7266 -0.2261
H7 1.2201 -1.5938 0.9925   1.2890 1.5387 0.9925
H8 1.8940 1.3911 -0.0043   1.8310 -1.4731 -0.0040
H9 0.2977 2.1142 0.0186   0.2044 -2.1253 0.0188
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6693 1.5153 1.3542 2.1510 2.1989 2.1488 2.0848 2.0517
S2 1.6693 2.7985 2.6515 2.9669 3.7336 3.1443 3.5978 2.7870
C3 1.5153 2.7985 2.4198 1.0998 1.1048 1.1032 2.5877 3.3631
N4 1.3542 2.6515 2.4198 3.2287 2.5424 3.0586 1.0185 1.0189
H5 2.1510 2.9669 1.0998 3.2287 1.7952 1.7718 3.4785 4.0956
H6 2.1989 3.7336 1.1048 2.5424 1.7952 1.7910 2.2643 3.5594
H7 2.1488 3.1443 1.1032 3.0586 1.7718 1.7910 3.2183 3.9432
H8 2.0848 3.5978 2.5877 1.0185 3.4785 2.2643 3.2183 1.7526
H9 2.0517 2.7870 3.3631 1.0189 4.0956 3.5594 3.9432 1.7526
Maximum atom distance is 4.0956Å between atoms H5 and H9.
picture of Ethanethioamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 122.911 S2 C1 N4 122.216
C3 C1 N4 114.863
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.659 C1 C3 H6 113.190
C1 C3 H7 109.285 C1 N4 H8 122.334
C1 N4 H9 118.987 H5 C3 H6 109.032
H5 C3 H7 107.079 H6 C3 H7 108.407
H8 N4 H9 118.677

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