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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

CID/daug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2787 0.0604 -0.0003   0.2759 -0.0724 -0.0003
S2 -1.3672 -0.1161 -0.0001   -1.3609 0.1749 -0.0005
C3 1.2374 -1.1068 0.0000   1.2839 1.0525 0.0007
N4 0.8775 1.2646 0.0014   0.8222 -1.3012 0.0013
H5 0.6866 -2.0449 -0.0073   0.7740 2.0134 -0.0064
H6 1.8854 -1.0572 -0.8832   1.9295 0.9753 -0.8823
H7 1.8739 -1.0645 0.8919   1.9177 0.9825 0.8928
H8 1.8766 1.3553 -0.0058   1.8165 -1.4348 -0.0057
H9 0.3140 2.0949 -0.0019   0.2234 -2.1065 -0.0025
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6554 1.5105 1.3448 2.1445 2.1471 2.1462 2.0566 2.0347
S2 1.6554 2.7866 2.6353 2.8175 3.4993 3.4928 3.5619 2.7775
C3 1.5105 2.7866 2.3986 1.0878 1.0966 1.0966 2.5437 3.3322
N4 1.3448 2.6353 2.3986 3.3150 2.6813 2.6852 1.0032 1.0034
H5 2.1445 2.8175 1.0878 3.3150 1.7832 1.7831 3.6023 4.1565
H6 2.1471 3.4993 1.0966 2.6813 1.7832 1.7751 2.5671 3.6307
H7 2.1462 3.4928 1.0966 2.6852 1.7831 1.7751 2.5809 3.6351
H8 2.0566 3.5619 2.5437 1.0032 3.6023 2.5671 2.5809 1.7288
H9 2.0347 2.7775 3.3322 1.0034 4.1565 3.6307 3.6351 1.7288
Maximum atom distance is 4.1565Å 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 123.273 S2 C1 N4 122.560
C3 C1 N4 114.166
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.185 C1 C3 H6 109.873
C1 C3 H7 109.800 C1 N4 H8 121.621
C1 N4 H9 119.396 H5 C3 H6 109.440
H5 C3 H7 109.431 H6 C3 H7 108.077
H8 N4 H9 118.979

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