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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2781 |
0.0661 |
-0.0069 |
|
0.2750 |
-0.0781 |
-0.0069 |
| S2 |
-1.3558 |
-0.1206 |
0.0002 |
|
-1.3493 |
0.1790 |
0.0002 |
| C3 |
1.2347 |
-1.0969 |
-0.0006 |
|
1.2809 |
1.0426 |
-0.0006 |
| N4 |
0.8623 |
1.2587 |
-0.0013 |
|
0.8072 |
-1.2947 |
-0.0013 |
| H5 |
0.7086 |
-2.0183 |
-0.1759 |
|
0.7950 |
1.9858 |
-0.1759 |
| H6 |
1.9995 |
-0.9628 |
-0.7575 |
|
2.0392 |
0.8756 |
-0.7575 |
| H7 |
1.7223 |
-1.1463 |
0.9672 |
|
1.7702 |
1.0709 |
0.9672 |
| H8 |
1.8480 |
1.3555 |
-0.0019 |
|
1.7878 |
-1.4340 |
-0.0019 |
| H9 |
0.3013 |
2.0755 |
0.0182 |
|
0.2115 |
-2.0866 |
0.0182 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6445 |
1.5059 |
1.3280 |
2.1351 |
2.1414 |
2.1224 |
2.0316 |
2.0097 |
| S2 |
1.6445 |
| 2.7683 |
2.6120 |
2.8096 |
3.5414 |
3.3855 |
3.5275 |
2.7512 |
| C3 |
1.5059 |
2.7683 |
| 2.3848 |
1.0754 |
1.0844 |
1.0848 |
2.5279 |
3.3069 |
| N4 |
1.3280 |
2.6120 |
2.3848 |
| 3.2852 |
2.6076 |
2.7315 |
0.9904 |
0.9911 |
| H5 |
2.1351 |
2.8096 |
1.0754 |
3.2852 |
| 1.7661 |
1.7592 |
3.5653 |
4.1186 |
| H6 |
2.1414 |
3.5414 |
1.0844 |
2.6076 |
1.7661 |
| 1.7565 |
2.4430 |
3.5660 |
| H7 |
2.1224 |
3.3855 |
1.0848 |
2.7315 |
1.7592 |
1.7565 |
| 2.6858 |
3.6469 |
| H8 |
2.0316 |
3.5275 |
2.5279 |
0.9904 |
3.5653 |
2.4430 |
2.6858 |
| 1.7062 |
| H9 |
2.0097 |
2.7512 |
3.3069 |
0.9911 |
4.1186 |
3.5660 |
3.6469 |
1.7062 |
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Maximum atom distance is 4.1186Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.916 |
|
S2 |
C1 |
N4 |
122.621 |
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C3 |
C1 |
N4 |
114.458 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.504 |
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C1 |
C3 |
H6 |
110.463 |
|
C1 |
C3 |
H7 |
108.935 |
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C1 |
N4 |
H8 |
121.713 |
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C1 |
N4 |
H9 |
119.415 |
|
H5 |
C3 |
H6 |
109.706 |
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H5 |
C3 |
H7 |
109.046 |
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H6 |
C3 |
H7 |
108.136 |
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H8 |
N4 |
H9 |
118.865 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.