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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

B3PW91/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2801 0.0593 -0.0067   -0.2772 0.0715 -0.0068
S2 -1.3610 -0.1178 0.0002   1.3546 -0.1772 0.0008
C3 1.2334 -1.1016 -0.0006   -1.2804 -1.0466 -0.0012
N4 0.8705 1.2648 -0.0013   -0.8143 1.3016 -0.0016
H5 0.6974 -2.0281 -0.1775   -0.7854 -1.9956 -0.1779
H6 2.0081 -0.9788 -0.7624   -2.0487 -0.8900 -0.7633
H7 1.7292 -1.1650 0.9722   -1.7789 -1.0883 0.9715
H8 1.8707 1.3662 -0.0015   -1.8091 1.4467 -0.0021
H9 0.2966 2.0904 0.0185   -0.2049 2.1014 0.0185
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6506 1.5021 1.3423 2.1355 2.1528 2.1348 2.0586 2.0313
S2 1.6506 2.7747 2.6251 2.8139 3.5601 3.4045 3.5561 2.7611
C3 1.5021 2.7747 2.3940 1.0849 1.0934 1.0938 2.5487 3.3267
N4 1.3423 2.6251 2.3940 3.3021 2.6281 2.7548 1.0053 1.0057
H5 2.1355 2.8139 1.0849 3.3021 1.7780 1.7696 3.5956 4.1426
H6 2.1528 3.5601 1.0934 2.6281 1.7780 1.7667 2.4692 3.5998
H7 2.1348 3.4045 1.0938 2.7548 1.7696 1.7667 2.7157 3.6824
H8 2.0586 3.5561 2.5487 1.0053 3.5956 2.4692 2.7157 1.7328
H9 2.0313 2.7611 3.3267 1.0057 4.1426 3.5998 3.6824 1.7328
Maximum atom distance is 4.1426Å 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 123.231 S2 C1 N4 122.250
C3 C1 N4 114.514
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.231 C1 C3 H6 111.103
C1 C3 H7 109.639 C1 N4 H8 121.881
C1 N4 H9 119.102 H5 C3 H6 109.415
H5 C3 H7 108.628 H6 C3 H7 107.757
H8 N4 H9 119.009

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