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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

CISD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2751 0.0607 -0.0080   0.2722 -0.0725 -0.0080
S2 -1.3633 -0.1150 0.0005   -1.3570 0.1736 0.0002
C3 1.2334 -1.1025 0.0002   1.2798 1.0484 0.0003
N4 0.8769 1.2585 -0.0014   0.8219 -1.2951 -0.0013
H5 0.7013 -2.0287 -0.1821   0.7880 1.9966 -0.1820
H6 2.0045 -0.9725 -0.7611   2.0447 0.8852 -0.7608
H7 1.7236 -1.1626 0.9735   1.7719 1.0873 0.9738
H8 1.8767 1.3530 0.0002   1.8167 -1.4326 0.0005
H9 0.3167 2.0926 0.0189   0.2263 -2.1043 0.0189
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6478 1.5072 1.3405 2.1395 2.1507 2.1350 2.0580 2.0325
S2 1.6478 2.7781 2.6277 2.8210 3.5577 3.4019 3.5570 2.7742
C3 1.5072 2.7781 2.3878 1.0836 1.0913 1.0915 2.5384 3.3241
N4 1.3405 2.6277 2.3878 3.2968 2.6126 2.7439 1.0043 1.0049
H5 2.1395 2.8210 1.0836 3.2968 1.7747 1.7693 3.5848 4.1440
H6 2.1507 3.5577 1.0913 2.6126 1.7747 1.7674 2.4502 3.5849
H7 2.1350 3.4019 1.0915 2.7439 1.7693 1.7674 2.7018 3.6725
H8 2.0580 3.5570 2.5384 1.0043 3.5848 2.4502 2.7018 1.7265
H9 2.0325 2.7742 3.3241 1.0049 4.1440 3.5849 3.6725 1.7265
Maximum atom distance is 4.1440Å 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 123.361 S2 C1 N4 122.794
C3 C1 N4 113.837
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.271 C1 C3 H6 110.702
C1 C3 H7 109.444 C1 N4 H8 122.078
C1 N4 H9 119.437 H5 C3 H6 109.366
H5 C3 H7 108.871 H6 C3 H7 108.137
H8 N4 H9 118.476

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