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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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Geometry for CHSNH2 (thioformamide)
1A' CS
1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=CYEBJEDOHLIWNP-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6361 |
0.0000 |
|
-0.4170 |
-0.4804 |
0.0000 |
| S2 |
-0.7749 |
-0.8033 |
0.0000 |
|
1.1118 |
0.0987 |
0.0000 |
| N3 |
1.3269 |
0.8162 |
0.0000 |
|
-1.5371 |
0.2534 |
0.0000 |
| H4 |
-0.5523 |
1.5731 |
0.0000 |
|
-0.6141 |
-1.5500 |
0.0000 |
| H5 |
1.9338 |
0.0159 |
0.0000 |
|
-1.4707 |
1.2556 |
0.0000 |
| H6 |
1.7285 |
1.7343 |
0.0000 |
|
-2.4421 |
-0.1766 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6347 |
1.3390 |
1.0877 |
2.0308 |
2.0478 |
| S2 |
1.6347 |
| 2.6534 |
2.3869 |
2.8298 |
3.5646 |
| N3 |
1.3390 |
2.6534 |
| 2.0259 |
1.0044 |
1.0020 |
| H4 |
1.0877 |
2.3869 |
2.0259 |
| 2.9335 |
2.2864 |
| H5 |
2.0308 |
2.8298 |
1.0044 |
2.9335 |
| 1.7306 |
| H6 |
2.0478 |
3.5646 |
1.0020 |
2.2864 |
1.7306 |
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Maximum atom distance is 3.5646Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.026 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.441 |
|
C1 |
N3 |
H6 |
121.357 |
|
S2 |
C1 |
H4 |
121.189 |
|
H5 |
N3 |
H6 |
119.202 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.