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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

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


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2791 0.0674 -0.0070   0.2819 0.0547 -0.0069
S2 -1.3583 -0.1220 0.0003   -1.3625 -0.0602 -0.0002
C3 1.2387 -1.0968 -0.0006   1.1877 -1.1519 -0.0004
N4 0.8620 1.2599 -0.0016   0.9183 1.2195 -0.0009
H5 0.7117 -2.0204 -0.1751   0.6193 -2.0506 -0.1754
H6 2.0045 -0.9622 -0.7596   1.9591 -1.0520 -0.7591
H7 1.7291 -1.1450 0.9682   1.6750 -1.2226 0.9685
H8 1.8486 1.3592 0.0003   1.9084 1.2739 0.0013
H9 0.2987 2.0767 0.0176   0.3926 2.0610 0.0183
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6483 1.5087 1.3273 2.1388 2.1456 2.1269 2.0328 2.0095
S2 1.6483 2.7740 2.6152 2.8142 3.5486 3.3935 3.5325 2.7532
C3 1.5087 2.7740 2.3866 1.0777 1.0866 1.0869 2.5306 3.3098
N4 1.3273 2.6152 2.3866 3.2883 2.6111 2.7342 0.9917 0.9924
H5 2.1388 2.8142 1.0777 3.2883 1.7700 1.7631 3.5700 4.1224
H6 2.1456 3.5486 1.0866 2.6111 1.7700 1.7591 2.4475 3.5706
H7 2.1269 3.3935 1.0869 2.7342 1.7631 1.7591 2.6874 3.6509
H8 2.0328 3.5325 2.5306 0.9917 3.5700 2.4475 2.6874 1.7081
H9 2.0095 2.7532 3.3098 0.9924 4.1224 3.5706 3.6509 1.7081
Maximum atom distance is 4.1224Å 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 122.899 S2 C1 N4 122.645
C3 C1 N4 114.450
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.464 C1 C3 H6 110.474
C1 C3 H7 108.966 C1 N4 H8 121.797
C1 N4 H9 119.360 H5 C3 H6 109.738
H5 C3 H7 109.083 H6 C3 H7 108.064
H8 N4 H9 118.834

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