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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2781 0.0661 -0.0069   0.2750 -0.0781 -0.0069
S2 -1.3558 -0.1206 0.0002   -1.3493 0.1790 0.0002
C3 1.2347 -1.0969 -0.0006   1.2809 1.0426 -0.0006
N4 0.8623 1.2587 -0.0013   0.8072 -1.2947 -0.0013
H5 0.7086 -2.0183 -0.1759   0.7950 1.9858 -0.1759
H6 1.9995 -0.9628 -0.7575   2.0392 0.8756 -0.7575
H7 1.7223 -1.1463 0.9672   1.7702 1.0709 0.9672
H8 1.8480 1.3555 -0.0019   1.7878 -1.4340 -0.0019
H9 0.3013 2.0755 0.0182   0.2115 -2.0866 0.0182
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6445 1.5059 1.3280 2.1351 2.1414 2.1224 2.0316 2.0097
S2 1.6445 2.7683 2.6120 2.8096 3.5414 3.3855 3.5275 2.7512
C3 1.5059 2.7683 2.3848 1.0754 1.0844 1.0848 2.5279 3.3069
N4 1.3280 2.6120 2.3848 3.2852 2.6076 2.7315 0.9904 0.9911
H5 2.1351 2.8096 1.0754 3.2852 1.7661 1.7592 3.5653 4.1186
H6 2.1414 3.5414 1.0844 2.6076 1.7661 1.7565 2.4430 3.5660
H7 2.1224 3.3855 1.0848 2.7315 1.7592 1.7565 2.6858 3.6469
H8 2.0316 3.5275 2.5279 0.9904 3.5653 2.4430 2.6858 1.7062
H9 2.0097 2.7512 3.3069 0.9911 4.1186 3.5660 3.6469 1.7062
Maximum atom distance is 4.1186Å 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 122.916 S2 C1 N4 122.621
C3 C1 N4 114.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.504 C1 C3 H6 110.463
C1 C3 H7 108.935 C1 N4 H8 121.713
C1 N4 H9 119.415 H5 C3 H6 109.706
H5 C3 H7 109.046 H6 C3 H7 108.136
H8 N4 H9 118.865

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