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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

wB97X-D/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3066 0.0631 -0.0065   -0.3036 0.0764 -0.0066
S2 -1.3913 -0.1034 0.0002   1.3854 -0.1640 0.0010
C3 1.2342 -1.1332 -0.0002   -1.2825 -1.0782 -0.0019
N4 0.9138 1.2769 0.0008   -0.8572 1.3156 0.0012
H5 0.9224 -1.8395 -0.7718   -1.0013 -1.7969 -0.7739
H6 2.2829 -0.8617 -0.1648   -2.3182 -0.7611 -0.1670
H7 1.1494 -1.6455 0.9627   -1.2208 -1.5945 0.9607
H8 1.9185 1.3714 -0.0049   -1.8568 1.4538 -0.0051
H9 0.3457 2.1122 0.0110   -0.2531 2.1253 0.0124
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.7060 1.5138 1.3573 2.1412 2.1877 2.1375 2.0760 2.0496
S2 1.7060 2.8203 2.6868 2.9938 3.7553 3.1240 3.6235 2.8154
C3 1.5138 2.8203 2.4313 1.0915 1.0957 1.0941 2.5964 3.3649
N4 1.3573 2.6868 2.4313 3.2108 2.5448 3.0857 1.0092 1.0103
H5 2.1412 2.9938 1.0915 3.2108 1.7820 1.7600 3.4482 4.0696
H6 2.1877 3.7553 1.0957 2.5448 1.7820 1.7806 2.2683 3.5536
H7 2.1375 3.1240 1.0941 3.0857 1.7600 1.7806 3.2603 3.9589
H8 2.0760 3.6235 2.5964 1.0092 3.4482 2.2683 3.2603 1.7387
H9 2.0496 2.8154 3.3649 1.0103 4.0696 3.5536 3.9589 1.7387
Maximum atom distance is 4.0696Å 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 122.189 S2 C1 N4 122.174
C3 C1 N4 115.632
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.473 C1 C3 H6 112.960
C1 C3 H7 109.036 C1 N4 H8 121.943
C1 N4 H9 119.205 H5 C3 H6 109.121
H5 C3 H7 107.277 H6 C3 H7 108.812
H8 N4 H9 118.852

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