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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
CCD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2723 |
0.0590 |
-0.0003 |
|
0.2747 |
0.0469 |
-0.0003 |
| S2 |
-1.3668 |
-0.1140 |
0.0000 |
|
-1.3705 |
-0.0537 |
-0.0000 |
| C3 |
1.2351 |
-1.1067 |
0.0000 |
|
1.1852 |
-1.1600 |
0.0000 |
| N4 |
0.8817 |
1.2617 |
-0.0000 |
|
0.9364 |
1.2216 |
-0.0000 |
| H5 |
0.6854 |
-2.0476 |
-0.0013 |
|
0.5946 |
-2.0758 |
-0.0013 |
| H6 |
1.8803 |
-1.0649 |
-0.8873 |
|
1.8315 |
-1.1467 |
-0.8873 |
| H7 |
1.8773 |
-1.0662 |
0.8896 |
|
1.8285 |
-1.1478 |
0.8896 |
| H8 |
1.8881 |
1.3539 |
-0.0003 |
|
1.9459 |
1.2694 |
-0.0002 |
| H9 |
0.3215 |
2.1033 |
0.0009 |
|
0.4139 |
2.0871 |
0.0009 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6483 |
1.5119 |
1.3482 |
2.1467 |
2.1530 |
2.1526 |
2.0706 |
2.0449 |
| S2 |
1.6483 |
| 2.7849 |
2.6360 |
2.8197 |
3.4979 |
3.4960 |
3.5706 |
2.7869 |
| C3 |
1.5119 |
2.7849 |
| 2.3946 |
1.0898 |
1.0978 |
1.0979 |
2.5457 |
3.3375 |
| N4 |
1.3482 |
2.6360 |
2.3946 |
| 3.3151 |
2.6828 |
2.6836 |
1.0106 |
1.0110 |
| H5 |
2.1467 |
2.8197 |
1.0898 |
3.3151 |
| 1.7828 |
1.7826 |
3.6079 |
4.1669 |
| H6 |
2.1530 |
3.4979 |
1.0978 |
2.6828 |
1.7828 |
| 1.7769 |
2.5763 |
3.6409 |
| H7 |
2.1526 |
3.4960 |
1.0979 |
2.6836 |
1.7826 |
1.7769 |
| 2.5785 |
3.6409 |
| H8 |
2.0706 |
3.5706 |
2.5457 |
1.0106 |
3.6079 |
2.5763 |
2.5785 |
| 1.7366 |
| H9 |
2.0449 |
2.7869 |
3.3375 |
1.0110 |
4.1669 |
3.6409 |
3.6409 |
1.7366 |
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Maximum atom distance is 4.1669Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.531 |
|
S2 |
C1 |
N4 |
122.894 |
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C3 |
C1 |
N4 |
113.575 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.150 |
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C1 |
C3 |
H6 |
110.163 |
|
C1 |
C3 |
H7 |
110.132 |
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C1 |
N4 |
H8 |
122.103 |
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C1 |
N4 |
H9 |
119.485 |
|
H5 |
C3 |
H6 |
109.169 |
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H5 |
C3 |
H7 |
109.138 |
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H6 |
C3 |
H7 |
108.048 |
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H8 |
N4 |
H9 |
118.412 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.