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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

CCD/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2725 0.0615 0.0002   0.2749 0.0492 0.0003
S2 -1.3626 -0.1181 0.0001   -1.3665 -0.0568 -0.0000
C3 1.2377 -1.1014 0.0000   1.1870 -1.1558 -0.0001
N4 0.8724 1.2620 -0.0009   0.9282 1.2216 -0.0006
H5 0.6946 -2.0415 0.0068   0.6023 -2.0706 0.0065
H6 1.8745 -1.0584 -0.8881   1.8252 -1.1413 -0.8882
H7 1.8848 -1.0513 0.8804   1.8356 -1.1350 0.8803
H8 1.8717 1.3535 0.0035   1.9306 1.2681 0.0038
H9 0.3088 2.0932 0.0013   0.4024 2.0772 0.0016
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6449 1.5112 1.3421 2.1450 2.1470 2.1476 2.0559 2.0321
S2 1.6449 2.7800 2.6268 2.8163 3.4860 3.4916 3.5534 2.7719
C3 1.5112 2.7800 2.3914 1.0857 1.0937 1.0937 2.5354 3.3269
N4 1.3421 2.6268 2.3914 3.3083 2.6787 2.6745 1.0035 1.0043
H5 2.1450 2.8163 1.0857 3.3083 1.7775 1.7777 3.5933 4.1527
H6 2.1470 3.4860 1.0937 2.6787 1.7775 1.7685 2.5713 3.6297
H7 2.1476 3.4916 1.0937 2.6745 1.7777 1.7685 2.5597 3.6255
H8 2.0559 3.5534 2.5354 1.0035 3.5933 2.5713 2.5597 1.7291
H9 2.0321 2.7719 3.3269 1.0043 4.1527 3.6297 3.6255 1.7291
Maximum atom distance is 4.1527Å 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 123.426 S2 C1 N4 122.820
C3 C1 N4 113.754
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.293 C1 C3 H6 109.983
C1 C3 H7 110.031 C1 N4 H8 121.780
C1 N4 H9 119.308 H5 C3 H6 109.291
H5 C3 H7 109.303 H6 C3 H7 107.897
H8 N4 H9 118.910

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