return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CSNH2 (Ethanethioamide) 1A C1

1910171554
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) INChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N

MP2=FULL/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2392 0.0391 0.0060   0.2410 0.0255 0.0090
S2 -1.3817 -0.1232 0.0068   -1.3865 -0.0457 -0.0083
C3 1.2690 -1.1309 -0.0006   1.2038 -1.1999 -0.0131
N4 0.9169 1.3332 -0.1213   0.9911 1.2820 -0.0847
H5 1.9427 -1.0673 0.8738   1.8710 -1.1923 0.8685
H6 0.7510 -2.1042 0.0280   0.6320 -2.1431 -0.0099
H7 1.8933 -1.0888 -0.9113   1.8388 -1.1741 -0.9170
H8 1.7727 1.3541 0.4905   1.8404 1.2422 0.5352
H9 0.2805 2.0959 0.2268   0.3947 2.0718 0.2738
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6291 1.5586 1.4663 2.2088 2.2037 2.2021 2.0774 2.0690
S2 1.6291 2.8358 2.7242 3.5629 2.9109 3.5357 3.5167 2.7813
C3 1.5586 2.8358 2.4921 1.1056 1.1030 1.1049 2.5827 3.3825
N4 1.4663 2.7242 2.4921 2.7938 3.4447 2.7283 1.0523 1.0526
H5 2.2088 3.5629 1.1056 2.7938 1.7918 1.7859 2.4575 3.6315
H6 2.2037 2.9109 1.1030 3.4447 1.7918 1.7939 3.6357 4.2311
H7 2.2021 3.5357 1.1049 2.7283 1.7859 1.7939 2.8192 3.7469
H8 2.0774 3.5167 2.5827 1.0523 2.4575 3.6357 2.8192 1.6872
H9 2.0690 2.7813 3.3825 1.0526 3.6315 4.2311 3.7469 1.6872
Maximum atom distance is 4.2311Å between atoms H6 and H9.
picture of Ethanethioamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 125.633 S2 C1 N4 123.218
C3 C1 N4 110.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.859 C1 C3 H6 110.613
C1 C3 H7 110.376 C1 N4 H8 110.055
C1 N4 H9 109.350 H5 C3 H6 108.442
H5 C3 H7 107.783 H6 C3 H7 108.682
H8 N4 H9 106.560

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