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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

PBEPBE/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2866 0.0607 -0.0112   -0.2836 0.0735 -0.0113
S2 -1.3723 -0.1155 0.0004   1.3658 -0.1766 0.0009
C3 1.2403 -1.1155 -0.0006   -1.2888 -1.0591 -0.0011
N4 0.8838 1.2798 -0.0007   -0.8259 1.3180 -0.0009
H5 0.8604 -1.9088 -0.6586   -0.9443 -1.8685 -0.6591
H6 2.2634 -0.8435 -0.3130   -2.2986 -0.7418 -0.3139
H7 1.2881 -1.5325 1.0196   -1.3555 -1.4737 1.0190
H8 1.8953 1.3885 -0.0054   -1.8315 1.4716 -0.0059
H9 0.3011 2.1141 0.0267   -0.2066 2.1254 0.0268
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6682 1.5144 1.3576 2.1511 2.1947 2.1458 2.0859 2.0538
S2 1.6682 2.7974 2.6527 2.9385 3.7211 3.1819 3.5971 2.7878
C3 1.5144 2.7974 2.4217 1.0985 1.1038 1.1032 2.5882 3.3635
N4 1.3576 2.6527 2.4217 3.2559 2.5514 3.0190 1.0173 1.0180
H5 2.1511 2.9385 1.0985 3.2559 1.7952 1.7723 3.5171 4.1190
H6 2.1947 3.7211 1.1038 2.5514 1.7952 1.7894 2.2830 3.5656
H7 2.1458 3.1819 1.1032 3.0190 1.7723 1.7894 3.1546 3.9062
H8 2.0859 3.5971 2.5882 1.0173 3.5171 2.2830 3.1546 1.7519
H9 2.0538 2.7878 3.3635 1.0180 4.1190 3.5656 3.9062 1.7519
Maximum atom distance is 4.1190Å 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 122.967 S2 C1 N4 122.160
C3 C1 N4 114.857
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.807 C1 C3 H6 112.981
C1 C3 H7 109.112 C1 N4 H8 122.227
C1 N4 H9 118.968 H5 C3 H6 109.206
H5 C3 H7 107.212 H6 C3 H7 108.348
H8 N4 H9 118.799

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