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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

B3LYP/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2845 0.0620 -0.0125   0.2871 0.0489 -0.0124
S2 -1.3691 -0.1165 0.0004   -1.3730 -0.0536 -0.0002
C3 1.2396 -1.1113 -0.0005   1.1873 -1.1670 -0.0001
N4 0.8796 1.2746 -0.0005   0.9372 1.2329 -0.0000
H5 0.8278 -1.9330 -0.5868   0.7386 -1.9689 -0.5867
H6 2.2304 -0.8495 -0.3892   2.1893 -0.9508 -0.3882
H7 1.3566 -1.4662 1.0298   1.2875 -1.5269 1.0302
H8 1.8838 1.3803 -0.0076   1.9451 1.2925 -0.0067
H9 0.3054 2.1056 0.0294   0.4016 2.0894 0.0297
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6633 1.5130 1.3508 2.1460 2.1815 2.1380 2.0726 2.0441
S2 1.6633 2.7919 2.6442 2.9105 3.6940 3.2110 3.5808 2.7825
C3 1.5130 2.7919 2.4129 1.0901 1.0960 1.0960 2.5736 3.3499
N4 1.3508 2.6442 2.4129 3.2612 2.5470 2.9666 1.0097 1.0105
H5 2.1460 2.9105 1.0901 3.2612 1.7833 1.7638 3.5255 4.1186
H6 2.1815 3.6940 1.0960 2.5470 1.7833 1.7768 2.2886 3.5515
H7 2.1380 3.2110 1.0960 2.9666 1.7638 1.7768 3.0752 3.8553
H8 2.0726 3.5808 2.5736 1.0097 3.5255 2.2886 3.0752 1.7375
H9 2.0441 2.7825 3.3499 1.0105 4.1186 3.5515 3.8553 1.7375
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 122.974 S2 C1 N4 122.296
C3 C1 N4 114.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.992 C1 C3 H6 112.490
C1 C3 H7 109.023 C1 N4 H8 122.146
C1 N4 H9 119.214 H5 C3 H6 109.319
H5 C3 H7 107.572 H6 C3 H7 108.308
H8 N4 H9 118.634

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