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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
M06-2X/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2770 |
0.0610 |
-0.0104 |
|
0.2795 |
0.0487 |
-0.0103 |
| S2 |
-1.3644 |
-0.1142 |
0.0005 |
|
-1.3681 |
-0.0537 |
-0.0001 |
| C3 |
1.2329 |
-1.1054 |
-0.0000 |
|
1.1828 |
-1.1588 |
0.0002 |
| N4 |
0.8793 |
1.2602 |
-0.0009 |
|
0.9342 |
1.2201 |
-0.0003 |
| H5 |
0.7060 |
-2.0232 |
-0.2411 |
|
0.6159 |
-2.0524 |
-0.2413 |
| H6 |
2.0444 |
-0.9490 |
-0.7157 |
|
2.0007 |
-1.0384 |
-0.7151 |
| H7 |
1.6696 |
-1.2003 |
0.9982 |
|
1.6144 |
-1.2732 |
0.9986 |
| H8 |
1.8824 |
1.3508 |
-0.0034 |
|
1.9403 |
1.2662 |
-0.0024 |
| H9 |
0.3132 |
2.0938 |
0.0231 |
|
0.4055 |
2.0779 |
0.0237 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
| 1.6508 |
1.5081 |
1.3419 |
2.1404 |
2.1543 |
2.1325 |
2.0593 |
2.0333 |
| S2 |
1.6508 |
| 2.7800 |
2.6312 |
2.8265 |
3.5818 |
3.3734 |
3.5620 |
2.7731 |
| C3 |
1.5081 |
2.7800 |
| 2.3919 |
1.0855 |
1.0932 |
1.0937 |
2.5406 |
3.3288 |
| N4 |
1.3419 |
2.6312 |
2.3919 |
| 3.2968 |
2.5979 |
2.7707 |
1.0072 |
1.0079 |
| H5 |
2.1404 |
2.8265 |
1.0855 |
3.2968 |
| 1.7806 |
1.7725 |
3.5811 |
4.1441 |
| H6 |
2.1543 |
3.5818 |
1.0932 |
2.5979 |
1.7806 |
| 1.7723 |
2.4130 |
3.5779 |
| H7 |
2.1325 |
3.3734 |
1.0937 |
2.7707 |
1.7725 |
1.7723 |
| 2.7489 |
3.6934 |
| H8 |
2.0593 |
3.5620 |
2.5406 |
1.0072 |
3.5811 |
2.4130 |
2.7489 |
| 1.7364 |
| H9 |
2.0333 |
2.7731 |
3.3288 |
1.0079 |
4.1441 |
3.5779 |
3.6934 |
1.7364 |
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Maximum atom distance is 4.1441Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
123.235 |
|
S2 |
C1 |
N4 |
122.756 |
|
C3 |
C1 |
N4 |
113.995 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
110.169 |
|
C1 |
C3 |
H6 |
110.814 |
|
C1 |
C3 |
H7 |
109.055 |
|
C1 |
N4 |
H8 |
121.822 |
|
C1 |
N4 |
H9 |
119.152 |
|
H5 |
C3 |
H6 |
109.627 |
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H5 |
C3 |
H7 |
108.855 |
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H6 |
C3 |
H7 |
108.272 |
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H8 |
N4 |
H9 |
119.019 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.