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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

B1B95/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2759 0.0590 -0.0061   0.2783 0.0464 -0.0061
S2 -1.3547 -0.1165 0.0001   -1.3586 -0.0547 -0.0001
C3 1.2269 -1.0989 -0.0006   1.1756 -1.1536 -0.0002
N4 0.8684 1.2595 0.0006   0.9248 1.2186 0.0005
H5 0.6906 -2.0245 -0.1614   0.5978 -2.0538 -0.1610
H6 1.9884 -0.9819 -0.7721   1.9418 -1.0714 -0.7716
H7 1.7351 -1.1511 0.9629   1.6807 -1.2288 0.9633
H8 1.8668 1.3576 -0.0082   1.9266 1.2712 -0.0081
H9 0.2995 2.0862 0.0135   0.3941 2.0704 0.0132
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6400 1.4984 1.3388 2.1300 2.1455 2.1290 2.0536 2.0275
S2 1.6400 2.7622 2.6145 2.8018 3.5386 3.3977 3.5428 2.7547
C3 1.4984 2.7622 2.3855 1.0817 1.0903 1.0905 2.5385 3.3174
N4 1.3388 2.6145 2.3855 3.2928 2.6220 2.7365 1.0032 1.0037
H5 2.1300 2.8018 1.0817 3.2928 1.7732 1.7657 3.5840 4.1330
H6 2.1455 3.5386 1.0903 2.6220 1.7732 1.7615 2.4640 3.5893
H7 2.1290 3.3977 1.0905 2.7365 1.7657 1.7615 2.6934 3.6665
H8 2.0536 3.5428 2.5385 1.0032 3.5840 2.4640 2.6934 1.7286
H9 2.0275 2.7547 3.3174 1.0037 4.1330 3.5893 3.6665 1.7286
Maximum atom distance is 4.1330Å 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 123.254 S2 C1 N4 122.410
C3 C1 N4 114.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.244 C1 C3 H6 110.961
C1 C3 H7 109.635 C1 N4 H8 121.878
C1 N4 H9 119.196 H5 C3 H6 109.444
H5 C3 H7 108.748 H6 C3 H7 107.747
H8 N4 H9 118.925

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