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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

B3PW91/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2777 0.0633 0.0000   -0.2747 0.0754 -0.0001
S2 -1.3693 -0.1128 -0.0000   1.3630 -0.1727 0.0007
C3 1.2331 -1.1180 -0.0000   -1.2809 -1.0629 -0.0012
N4 0.8871 1.2691 0.0000   -0.8307 1.3067 0.0001
H5 0.6668 -2.0485 -0.0001   -0.7559 -2.0173 -0.0013
H6 1.8756 -1.0855 -0.8904   -1.9209 -1.0019 -0.8919
H7 1.8755 -1.0856 0.8905   -1.9217 -1.0028 0.8890
H8 1.8979 1.3601 0.0000   -1.8365 1.4419 -0.0004
H9 0.3175 2.1094 -0.0000   -0.2248 2.1213 0.0007
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6564 1.5193 1.3511 2.1474 2.1601 2.1600 2.0752 2.0465
S2 1.6564 2.7898 2.6460 2.8094 3.5026 3.5025 3.5838 2.7899
C3 1.5193 2.7898 2.4120 1.0893 1.0985 1.0985 2.5657 3.3548
N4 1.3511 2.6460 2.4120 3.3249 2.7044 2.7045 1.0148 1.0152
H5 2.1474 2.8094 1.0893 3.3249 1.7836 1.7836 3.6241 4.1726
H6 2.1601 3.5026 1.0985 2.7044 1.7836 1.7809 2.6027 3.6644
H7 2.1600 3.5025 1.0985 2.7045 1.7836 1.7809 2.6028 3.6645
H8 2.0752 3.5838 2.5657 1.0148 3.6241 2.6027 2.6028 1.7490
H9 2.0465 2.7899 3.3548 1.0152 4.1726 3.6644 3.6645 1.7490
Maximum atom distance is 4.1726Å 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 122.862 S2 C1 N4 122.917
C3 C1 N4 114.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.711 C1 C3 H6 110.172
C1 C3 H7 110.170 C1 N4 H8 121.956
C1 N4 H9 119.056 H5 C3 H6 109.224
H5 C3 H7 109.222 H6 C3 H7 108.314
H8 N4 H9 118.988

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