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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

BLYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2808 0.0593 -0.0066   0.2779 -0.0716 -0.0065
S2 -1.3778 -0.1259 0.0004   -1.3710 0.1864 0.0000
C3 1.2603 -1.1065 -0.0005   1.3078 1.0499 0.0000
N4 0.8705 1.2828 -0.0016   0.8132 -1.3199 -0.0016
H5 0.7327 -2.0458 -0.1920   0.8221 2.0116 -0.1914
H6 2.0488 -0.9703 -0.7609   2.0897 0.8793 -0.7601
H7 1.7578 -1.1774 0.9824   1.8077 1.0987 0.9831
H8 1.8794 1.3977 -0.0002   1.8161 -1.4791 0.0000
H9 0.2864 2.1131 0.0186   0.1931 -2.1237 0.0183
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6689 1.5227 1.3583 2.1610 2.1806 2.1654 2.0850 2.0540
S2 1.6689 2.8145 2.6532 2.8597 3.6103 3.4500 3.5960 2.7898
C3 1.5227 2.8145 2.4209 1.0943 1.1038 1.1039 2.5796 3.3637
N4 1.3583 2.6532 2.4209 3.3369 2.6536 2.7943 1.0154 1.0154
H5 2.1610 2.8597 1.0943 3.3369 1.7923 1.7844 3.6345 4.1881
H6 2.1806 3.6103 1.1038 2.6536 1.7923 1.7794 2.4930 3.6361
H7 2.1654 3.4500 1.1039 2.7943 1.7844 1.7794 2.7589 3.7311
H8 2.0850 3.5960 2.5796 1.0154 3.6345 2.4930 2.7589 1.7464
H9 2.0540 2.7898 3.3637 1.0154 4.1881 3.6361 3.7311 1.7464
Maximum atom distance is 4.1881Å 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 123.668 S2 C1 N4 122.101
C3 C1 N4 114.226
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.263 C1 C3 H6 111.246
C1 C3 H7 110.038 C1 N4 H8 122.229
C1 N4 H9 119.139 H5 C3 H6 109.255
H5 C3 H7 108.539 H6 C3 H7 107.417
H8 N4 H9 118.622

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