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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

MP4=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2744 0.0565 -0.0006   0.2716 -0.0686 -0.0005
S2 -1.3734 -0.1133 -0.0001   -1.3671 0.1736 -0.0004
C3 1.2398 -1.1096 0.0001   1.2874 1.0539 0.0002
N4 0.8875 1.2653 0.0018   0.8309 -1.3032 0.0020
H5 0.6890 -2.0517 -0.0108   0.7786 2.0194 -0.0108
H6 1.8923 -1.0650 -0.8833   1.9375 0.9807 -0.8830
H7 1.8759 -1.0762 0.8957   1.9213 0.9926 0.8960
H8 1.8963 1.3581 -0.0073   1.8347 -1.4402 -0.0069
H9 0.3242 2.1080 -0.0023   0.2312 -2.1202 -0.0022
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6565 1.5139 1.3554 2.1487 2.1575 2.1567 2.0796 2.0520
S2 1.6565 2.7967 2.6481 2.8304 3.5144 3.5054 3.5855 2.7957
C3 1.5139 2.7967 2.4009 1.0914 1.0991 1.0991 2.5535 3.3453
N4 1.3554 2.6481 2.4009 3.3230 2.6877 2.6942 1.0131 1.0136
H5 2.1487 2.8304 1.0914 3.3230 1.7840 1.7839 3.6172 4.1757
H6 2.1575 3.5144 1.0991 2.6877 1.7840 1.7791 2.5765 3.6473
H7 2.1567 3.5054 1.0991 2.6942 1.7839 1.7791 2.5964 3.6542
H8 2.0796 3.5855 2.5535 1.0131 3.6172 2.5765 2.5964 1.7418
H9 2.0520 2.7957 3.3453 1.0136 4.1757 3.6473 3.6542 1.7418
Maximum atom distance is 4.1757Å 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 123.737 S2 C1 N4 122.779
C3 C1 N4 113.484
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.067 C1 C3 H6 110.306
C1 C3 H7 110.244 C1 N4 H8 122.144
C1 N4 H9 119.344 H5 C3 H6 109.062
H5 C3 H7 109.057 H6 C3 H7 108.060
H8 N4 H9 118.505

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