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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/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3181 0.0707 -0.0038   0.3208 0.0572 -0.0038
S2 -1.3883 -0.1062 0.0001   -1.3916 -0.0471 -0.0001
C3 1.2345 -1.1186 -0.0004   1.1859 -1.1701 -0.0002
N4 0.9027 1.2611 0.0003   0.9555 1.2216 0.0003
H5 0.9653 -1.7847 -0.8070   0.8887 -1.8242 -0.8068
H6 2.2773 -0.8423 -0.1002   2.2395 -0.9383 -0.0998
H7 1.1033 -1.6651 0.9243   1.0315 -1.7103 0.9246
H8 1.8898 1.3688 -0.0022   1.9463 1.2873 -0.0021
H9 0.3429 2.0821 0.0066   0.4310 2.0657 0.0065
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.7156 1.5015 1.3262 2.1229 2.1636 2.1192 2.0385 2.0115
S2 1.7156 2.8115 2.6680 3.0014 3.7402 3.0810 3.5947 2.7903
C3 1.5015 2.8115 2.4028 1.0802 1.0834 1.0821 2.5724 3.3226
N4 1.3262 2.6680 2.4028 3.1516 2.5147 3.0752 0.9930 0.9937
H5 2.1229 3.0014 1.0802 3.1516 1.7633 1.7410 3.3834 4.0002
H6 2.1636 3.7402 1.0834 2.5147 1.7633 1.7620 2.2470 3.5079
H7 2.1192 3.0810 1.0821 3.0752 1.7410 1.7620 3.2683 3.9321
H8 2.0385 3.5947 2.5724 0.9930 3.3834 2.2470 3.2683 1.7035
H9 2.0115 2.7903 3.3226 0.9937 4.0002 3.5079 3.9321 1.7035
Maximum atom distance is 4.0002Å 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 121.694 S2 C1 N4 122.074
C3 C1 N4 116.231
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.549 C1 C3 H6 112.656
C1 C3 H7 109.146 C1 N4 H8 122.382
C1 N4 H9 119.556 H5 C3 H6 109.174
H5 C3 H7 107.252 H6 C3 H7 108.916
H8 N4 H9 118.062

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