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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

PBEPBEultrafine/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2880 0.0610 -0.0130   0.2851 -0.0737 -0.0129
S2 -1.3717 -0.1141 0.0005   -1.3653 0.1746 0.0001
C3 1.2366 -1.1137 -0.0007   1.2846 1.0580 -0.0001
N4 0.8849 1.2746 -0.0001   0.8278 -1.3125 -0.0002
H5 0.8131 -1.9408 -0.5799   0.8982 1.9032 -0.5792
H6 2.2316 -0.8607 -0.4000   2.2675 0.7614 -0.3992
H7 1.3622 -1.4665 1.0348   1.4253 1.4047 1.0355
H8 1.8946 1.3803 -0.0082   1.8318 -1.4626 -0.0080
H9 0.3035 2.1069 0.0289   0.2101 -2.1182 0.0285
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6690 1.5099 1.3525 2.1458 2.1856 2.1412 2.0789 2.0463
S2 1.6690 2.7933 2.6497 2.9064 3.7015 3.2207 3.5920 2.7820
C3 1.5099 2.7933 2.4140 1.0950 1.1015 1.1011 2.5793 3.3531
N4 1.3525 2.6497 2.4140 3.2681 2.5559 2.9686 1.0153 1.0157
H5 2.1458 2.9064 1.0950 3.2681 1.7920 1.7702 3.5393 4.1249
H6 2.1856 3.7015 1.1015 2.5559 1.7920 1.7837 2.2998 3.5648
H7 2.1412 3.2207 1.1011 2.9686 1.7702 1.7837 3.0782 3.8602
H8 2.0789 3.5920 2.5793 1.0153 3.5393 2.2998 3.0782 1.7496
H9 2.0463 2.7820 3.3531 1.0157 4.1249 3.5648 3.8602 1.7496
Maximum atom distance is 4.1249Å 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 122.892 S2 C1 N4 122.204
C3 C1 N4 114.882
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.901 C1 C3 H6 112.696
C1 C3 H7 109.179 C1 N4 H8 122.157
C1 N4 H9 118.873 H5 C3 H6 109.335
H5 C3 H7 107.425 H6 C3 H7 108.152
H8 N4 H9 118.966

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