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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

QCISD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2767 0.0583 -0.0003   -0.2740 0.0702 -0.0007
S2 -1.3725 -0.1147 -0.0001   1.3662 -0.1739 0.0037
C3 1.2405 -1.1079 0.0000   -1.2872 -1.0532 -0.0142
N4 0.8839 1.2646 0.0010   -0.8284 1.3015 0.0092
H5 0.6907 -2.0496 -0.0051   -0.7785 -2.0177 -0.0258
H6 1.8880 -1.0644 -0.8861   -1.9287 -0.9740 -0.9022
H7 1.8801 -1.0696 0.8921   -1.9280 -0.9951 0.8760
H8 1.8909 1.3595 -0.0039   -1.8304 1.4400 0.0016
H9 0.3196 2.1045 -0.0013   -0.2284 2.1163 0.0164
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6583 1.5129 1.3505 2.1481 2.1543 2.1539 2.0733 2.0467
S2 1.6583 2.7954 2.6445 2.8285 3.5097 3.5053 3.5809 2.7907
C3 1.5129 2.7954 2.3991 1.0904 1.0983 1.0983 2.5517 3.3418
N4 1.3505 2.6445 2.3991 3.3198 2.6869 2.6898 1.0115 1.0119
H5 2.1481 2.8285 1.0904 3.3198 1.7833 1.7832 3.6142 4.1707
H6 2.1543 3.5097 1.0983 2.6869 1.7833 1.7783 2.5795 3.6448
H7 2.1539 3.5053 1.0983 2.6898 1.7832 1.7783 2.5891 3.6480
H8 2.0733 3.5809 2.5517 1.0115 3.6142 2.5795 2.5891 1.7389
H9 2.0467 2.7907 3.3418 1.0119 4.1707 3.6448 3.6480 1.7389
Maximum atom distance is 4.1707Å 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 123.586 S2 C1 N4 122.702
C3 C1 N4 113.712
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.149 C1 C3 H6 110.172
C1 C3 H7 110.135 C1 N4 H8 122.103
C1 N4 H9 119.393 H5 C3 H6 109.127
H5 C3 H7 109.118 H6 C3 H7 108.099
H8 N4 H9 118.502

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