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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

B3LYP/SDD


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3023 0.0620 -0.0004   0.2995 -0.0744 -0.0004
S2 -1.3921 -0.1042 0.0000   -1.3866 0.1617 -0.0000
C3 1.2367 -1.1357 -0.0000   1.2826 1.0835 -0.0000
N4 0.9146 1.2821 -0.0000   0.8607 -1.3189 -0.0000
H5 1.0273 -1.7614 -0.8741   1.0994 1.7173 -0.8741
H6 2.2976 -0.8531 -0.0117   2.3310 0.7572 -0.0117
H7 1.0435 -1.7480 0.8874   1.1150 1.7033 0.8874
H8 1.9228 1.3757 0.0001   1.8642 -1.4542 0.0002
H9 0.3462 2.1210 0.0008   0.2581 -2.1335 0.0008
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.7026 1.5190 1.3651 2.1479 2.1951 2.1479 2.0861 2.0595
S2 1.7026 2.8239 2.6912 3.0600 3.7650 3.0694 3.6302 2.8237
C3 1.5190 2.8239 2.4391 1.0951 1.0980 1.0953 2.6034 3.3762
N4 1.3651 2.6912 2.4391 3.1685 2.5440 3.1600 1.0126 1.0133
H5 2.1479 3.0600 1.0951 3.1685 1.7840 1.7616 3.3775 4.0376
H6 2.1951 3.7650 1.0980 2.5440 1.7840 1.7838 2.2601 3.5571
H7 2.1479 3.0694 1.0953 3.1600 1.7616 1.7838 3.3642 4.0300
H8 2.0861 3.6302 2.6034 1.0126 3.3775 2.2601 3.3642 1.7439
H9 2.0595 2.8237 3.3762 1.0133 4.0376 3.5571 4.0300 1.7439
Maximum atom distance is 4.0376Å 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 122.359 S2 C1 N4 122.246
C3 C1 N4 115.395
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.433 C1 C3 H6 113.043
C1 C3 H7 109.420 C1 N4 H8 121.950
C1 N4 H9 119.237 H5 C3 H6 108.862
H5 C3 H7 107.068 H6 C3 H7 108.838
H8 N4 H9 118.813

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