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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

M06-2X/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2770 0.0610 -0.0104   0.2795 0.0487 -0.0103
S2 -1.3644 -0.1142 0.0005   -1.3681 -0.0537 -0.0001
C3 1.2329 -1.1054 -0.0000   1.1828 -1.1588 0.0002
N4 0.8793 1.2602 -0.0009   0.9342 1.2201 -0.0003
H5 0.7060 -2.0232 -0.2411   0.6159 -2.0524 -0.2413
H6 2.0444 -0.9490 -0.7157   2.0007 -1.0384 -0.7151
H7 1.6696 -1.2003 0.9982   1.6144 -1.2732 0.9986
H8 1.8824 1.3508 -0.0034   1.9403 1.2662 -0.0024
H9 0.3132 2.0938 0.0231   0.4055 2.0779 0.0237
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6508 1.5081 1.3419 2.1404 2.1543 2.1325 2.0593 2.0333
S2 1.6508 2.7800 2.6312 2.8265 3.5818 3.3734 3.5620 2.7731
C3 1.5081 2.7800 2.3919 1.0855 1.0932 1.0937 2.5406 3.3288
N4 1.3419 2.6312 2.3919 3.2968 2.5979 2.7707 1.0072 1.0079
H5 2.1404 2.8265 1.0855 3.2968 1.7806 1.7725 3.5811 4.1441
H6 2.1543 3.5818 1.0932 2.5979 1.7806 1.7723 2.4130 3.5779
H7 2.1325 3.3734 1.0937 2.7707 1.7725 1.7723 2.7489 3.6934
H8 2.0593 3.5620 2.5406 1.0072 3.5811 2.4130 2.7489 1.7364
H9 2.0333 2.7731 3.3288 1.0079 4.1441 3.5779 3.6934 1.7364
Maximum atom distance is 4.1441Å 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 123.235 S2 C1 N4 122.756
C3 C1 N4 113.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.169 C1 C3 H6 110.814
C1 C3 H7 109.055 C1 N4 H8 121.822
C1 N4 H9 119.152 H5 C3 H6 109.627
H5 C3 H7 108.855 H6 C3 H7 108.272
H8 N4 H9 119.019

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