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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
B1B95/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2759 |
0.0590 |
-0.0061 |
|
0.2783 |
0.0464 |
-0.0061 |
| S2 |
-1.3547 |
-0.1165 |
0.0001 |
|
-1.3586 |
-0.0547 |
-0.0001 |
| C3 |
1.2269 |
-1.0989 |
-0.0006 |
|
1.1756 |
-1.1536 |
-0.0002 |
| N4 |
0.8684 |
1.2595 |
0.0006 |
|
0.9248 |
1.2186 |
0.0005 |
| H5 |
0.6906 |
-2.0245 |
-0.1614 |
|
0.5978 |
-2.0538 |
-0.1610 |
| H6 |
1.9884 |
-0.9819 |
-0.7721 |
|
1.9418 |
-1.0714 |
-0.7716 |
| H7 |
1.7351 |
-1.1511 |
0.9629 |
|
1.6807 |
-1.2288 |
0.9633 |
| H8 |
1.8668 |
1.3576 |
-0.0082 |
|
1.9266 |
1.2712 |
-0.0081 |
| H9 |
0.2995 |
2.0862 |
0.0135 |
|
0.3941 |
2.0704 |
0.0132 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6400 |
1.4984 |
1.3388 |
2.1300 |
2.1455 |
2.1290 |
2.0536 |
2.0275 |
| S2 |
1.6400 |
| 2.7622 |
2.6145 |
2.8018 |
3.5386 |
3.3977 |
3.5428 |
2.7547 |
| C3 |
1.4984 |
2.7622 |
| 2.3855 |
1.0817 |
1.0903 |
1.0905 |
2.5385 |
3.3174 |
| N4 |
1.3388 |
2.6145 |
2.3855 |
| 3.2928 |
2.6220 |
2.7365 |
1.0032 |
1.0037 |
| H5 |
2.1300 |
2.8018 |
1.0817 |
3.2928 |
| 1.7732 |
1.7657 |
3.5840 |
4.1330 |
| H6 |
2.1455 |
3.5386 |
1.0903 |
2.6220 |
1.7732 |
| 1.7615 |
2.4640 |
3.5893 |
| H7 |
2.1290 |
3.3977 |
1.0905 |
2.7365 |
1.7657 |
1.7615 |
| 2.6934 |
3.6665 |
| H8 |
2.0536 |
3.5428 |
2.5385 |
1.0032 |
3.5840 |
2.4640 |
2.6934 |
| 1.7286 |
| H9 |
2.0275 |
2.7547 |
3.3174 |
1.0037 |
4.1330 |
3.5893 |
3.6665 |
1.7286 |
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Maximum atom distance is 4.1330Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.254 |
|
S2 |
C1 |
N4 |
122.410 |
|
C3 |
C1 |
N4 |
114.331 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.244 |
|
C1 |
C3 |
H6 |
110.961 |
|
C1 |
C3 |
H7 |
109.635 |
|
C1 |
N4 |
H8 |
121.878 |
|
C1 |
N4 |
H9 |
119.196 |
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H5 |
C3 |
H6 |
109.444 |
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H5 |
C3 |
H7 |
108.748 |
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H6 |
C3 |
H7 |
107.747 |
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H8 |
N4 |
H9 |
118.925 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.