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

B2PLYP=FULL/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2804 0.0592 -0.0145   0.2827 0.0466 -0.0144
S2 -1.3682 -0.1137 0.0005   -1.3719 -0.0521 -0.0000
C3 1.2353 -1.1109 0.0004   1.1841 -1.1652 0.0007
N4 0.8833 1.2691 -0.0001   0.9395 1.2281 0.0005
H5 0.7732 -1.9743 -0.4700   0.6839 -2.0070 -0.4700
H6 2.1726 -0.8778 -0.5114   2.1312 -0.9744 -0.5106
H7 1.4657 -1.3720 1.0364   1.4021 -1.4366 1.0368
H8 1.8861 1.3664 -0.0111   1.9456 1.2803 -0.0101
H9 0.3165 2.1025 0.0331   0.4106 2.0861 0.0335
Atom - Atom Distances (Å)
  C1 S2 C3 N4 H5 H6 H7 H8 H9
C1 1.6577 1.5104 1.3519 2.1414 2.1692 2.1349 2.0705 2.0442
S2 1.6577 2.7879 2.6423 2.8756 3.6583 3.2691 3.5751 2.7840
C3 1.5104 2.7879 2.4059 1.0864 1.0931 1.0930 2.5613 3.3423
N4 1.3519 2.6423 2.4059 3.2791 2.5559 2.8963 1.0075 1.0084
H5 2.1414 2.8756 1.0864 3.2791 1.7783 1.7640 3.5510 4.1331
H6 2.1692 3.6583 1.0931 2.5559 1.7783 1.7719 2.3170 3.5530
H7 2.1349 3.2691 1.0930 2.8963 1.7640 1.7719 2.9618 3.7946
H8 2.0705 3.5751 2.5613 1.0075 3.5510 2.3170 2.9618 1.7342
H9 2.0442 2.7840 3.3423 1.0084 4.1331 3.5530 3.7946 1.7342
Maximum atom distance is 4.1331Å 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 123.223 S2 C1 N4 122.467
C3 C1 N4 114.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.031 C1 C3 H6 111.860
C1 C3 H7 109.127 C1 N4 H8 122.021
C1 N4 H9 119.291 H5 C3 H6 109.362
H5 C3 H7 108.069 H6 C3 H7 108.300
H8 N4 H9 118.685

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