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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

CCD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2723 0.0590 -0.0003   0.2747 0.0469 -0.0003
S2 -1.3668 -0.1140 0.0000   -1.3705 -0.0537 -0.0000
C3 1.2351 -1.1067 0.0000   1.1852 -1.1600 0.0000
N4 0.8817 1.2617 -0.0000   0.9364 1.2216 -0.0000
H5 0.6854 -2.0476 -0.0013   0.5946 -2.0758 -0.0013
H6 1.8803 -1.0649 -0.8873   1.8315 -1.1467 -0.8873
H7 1.8773 -1.0662 0.8896   1.8285 -1.1478 0.8896
H8 1.8881 1.3539 -0.0003   1.9459 1.2694 -0.0002
H9 0.3215 2.1033 0.0009   0.4139 2.0871 0.0009
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6483 1.5119 1.3482 2.1467 2.1530 2.1526 2.0706 2.0449
S2 1.6483 2.7849 2.6360 2.8197 3.4979 3.4960 3.5706 2.7869
C3 1.5119 2.7849 2.3946 1.0898 1.0978 1.0979 2.5457 3.3375
N4 1.3482 2.6360 2.3946 3.3151 2.6828 2.6836 1.0106 1.0110
H5 2.1467 2.8197 1.0898 3.3151 1.7828 1.7826 3.6079 4.1669
H6 2.1530 3.4979 1.0978 2.6828 1.7828 1.7769 2.5763 3.6409
H7 2.1526 3.4960 1.0979 2.6836 1.7826 1.7769 2.5785 3.6409
H8 2.0706 3.5706 2.5457 1.0106 3.6079 2.5763 2.5785 1.7366
H9 2.0449 2.7869 3.3375 1.0110 4.1669 3.6409 3.6409 1.7366
Maximum atom distance is 4.1669Å 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 123.531 S2 C1 N4 122.894
C3 C1 N4 113.575
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.150 C1 C3 H6 110.163
C1 C3 H7 110.132 C1 N4 H8 122.103
C1 N4 H9 119.485 H5 C3 H6 109.169
H5 C3 H7 109.138 H6 C3 H7 108.048
H8 N4 H9 118.412

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