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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYP/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3023 |
0.0620 |
-0.0004 |
|
0.2995 |
-0.0744 |
-0.0004 |
| S2 |
-1.3921 |
-0.1042 |
0.0000 |
|
-1.3866 |
0.1617 |
-0.0000 |
| C3 |
1.2367 |
-1.1357 |
-0.0000 |
|
1.2826 |
1.0835 |
-0.0000 |
| N4 |
0.9146 |
1.2821 |
-0.0000 |
|
0.8607 |
-1.3189 |
-0.0000 |
| H5 |
1.0273 |
-1.7614 |
-0.8741 |
|
1.0994 |
1.7173 |
-0.8741 |
| H6 |
2.2976 |
-0.8531 |
-0.0117 |
|
2.3310 |
0.7572 |
-0.0117 |
| H7 |
1.0435 |
-1.7480 |
0.8874 |
|
1.1150 |
1.7033 |
0.8874 |
| H8 |
1.9228 |
1.3757 |
0.0001 |
|
1.8642 |
-1.4542 |
0.0002 |
| H9 |
0.3462 |
2.1210 |
0.0008 |
|
0.2581 |
-2.1335 |
0.0008 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.7026 |
1.5190 |
1.3651 |
2.1479 |
2.1951 |
2.1479 |
2.0861 |
2.0595 |
| S2 |
1.7026 |
| 2.8239 |
2.6912 |
3.0600 |
3.7650 |
3.0694 |
3.6302 |
2.8237 |
| C3 |
1.5190 |
2.8239 |
| 2.4391 |
1.0951 |
1.0980 |
1.0953 |
2.6034 |
3.3762 |
| N4 |
1.3651 |
2.6912 |
2.4391 |
| 3.1685 |
2.5440 |
3.1600 |
1.0126 |
1.0133 |
| H5 |
2.1479 |
3.0600 |
1.0951 |
3.1685 |
| 1.7840 |
1.7616 |
3.3775 |
4.0376 |
| H6 |
2.1951 |
3.7650 |
1.0980 |
2.5440 |
1.7840 |
| 1.7838 |
2.2601 |
3.5571 |
| H7 |
2.1479 |
3.0694 |
1.0953 |
3.1600 |
1.7616 |
1.7838 |
| 3.3642 |
4.0300 |
| H8 |
2.0861 |
3.6302 |
2.6034 |
1.0126 |
3.3775 |
2.2601 |
3.3642 |
| 1.7439 |
| H9 |
2.0595 |
2.8237 |
3.3762 |
1.0133 |
4.0376 |
3.5571 |
4.0300 |
1.7439 |
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Maximum atom distance is 4.0376Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.359 |
|
S2 |
C1 |
N4 |
122.246 |
|
C3 |
C1 |
N4 |
115.395 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.433 |
|
C1 |
C3 |
H6 |
113.043 |
|
C1 |
C3 |
H7 |
109.420 |
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C1 |
N4 |
H8 |
121.950 |
|
C1 |
N4 |
H9 |
119.237 |
|
H5 |
C3 |
H6 |
108.862 |
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H5 |
C3 |
H7 |
107.068 |
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H6 |
C3 |
H7 |
108.838 |
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H8 |
N4 |
H9 |
118.813 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.