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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
CID/daug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2787 |
0.0604 |
-0.0003 |
|
0.2759 |
-0.0724 |
-0.0003 |
| S2 |
-1.3672 |
-0.1161 |
-0.0001 |
|
-1.3609 |
0.1749 |
-0.0005 |
| C3 |
1.2374 |
-1.1068 |
0.0000 |
|
1.2839 |
1.0525 |
0.0007 |
| N4 |
0.8775 |
1.2646 |
0.0014 |
|
0.8222 |
-1.3012 |
0.0013 |
| H5 |
0.6866 |
-2.0449 |
-0.0073 |
|
0.7740 |
2.0134 |
-0.0064 |
| H6 |
1.8854 |
-1.0572 |
-0.8832 |
|
1.9295 |
0.9753 |
-0.8823 |
| H7 |
1.8739 |
-1.0645 |
0.8919 |
|
1.9177 |
0.9825 |
0.8928 |
| H8 |
1.8766 |
1.3553 |
-0.0058 |
|
1.8165 |
-1.4348 |
-0.0057 |
| H9 |
0.3140 |
2.0949 |
-0.0019 |
|
0.2234 |
-2.1065 |
-0.0025 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6554 |
1.5105 |
1.3448 |
2.1445 |
2.1471 |
2.1462 |
2.0566 |
2.0347 |
| S2 |
1.6554 |
| 2.7866 |
2.6353 |
2.8175 |
3.4993 |
3.4928 |
3.5619 |
2.7775 |
| C3 |
1.5105 |
2.7866 |
| 2.3986 |
1.0878 |
1.0966 |
1.0966 |
2.5437 |
3.3322 |
| N4 |
1.3448 |
2.6353 |
2.3986 |
| 3.3150 |
2.6813 |
2.6852 |
1.0032 |
1.0034 |
| H5 |
2.1445 |
2.8175 |
1.0878 |
3.3150 |
| 1.7832 |
1.7831 |
3.6023 |
4.1565 |
| H6 |
2.1471 |
3.4993 |
1.0966 |
2.6813 |
1.7832 |
| 1.7751 |
2.5671 |
3.6307 |
| H7 |
2.1462 |
3.4928 |
1.0966 |
2.6852 |
1.7831 |
1.7751 |
| 2.5809 |
3.6351 |
| H8 |
2.0566 |
3.5619 |
2.5437 |
1.0032 |
3.6023 |
2.5671 |
2.5809 |
| 1.7288 |
| H9 |
2.0347 |
2.7775 |
3.3322 |
1.0034 |
4.1565 |
3.6307 |
3.6351 |
1.7288 |
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Maximum atom distance is 4.1565Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.273 |
|
S2 |
C1 |
N4 |
122.560 |
|
C3 |
C1 |
N4 |
114.166 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.185 |
|
C1 |
C3 |
H6 |
109.873 |
|
C1 |
C3 |
H7 |
109.800 |
|
C1 |
N4 |
H8 |
121.621 |
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C1 |
N4 |
H9 |
119.396 |
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H5 |
C3 |
H6 |
109.440 |
|
H5 |
C3 |
H7 |
109.431 |
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H6 |
C3 |
H7 |
108.077 |
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H8 |
N4 |
H9 |
118.979 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.