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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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6446 |
0.0000 |
|
0.4229 |
0.4864 |
0.0000 |
| S2 |
-0.7808 |
-0.8114 |
0.0000 |
|
-1.1216 |
-0.1000 |
0.0000 |
| N3 |
1.3368 |
0.8232 |
0.0000 |
|
1.5489 |
-0.2560 |
0.0000 |
| H4 |
-0.5548 |
1.5913 |
0.0000 |
|
0.6255 |
1.5649 |
0.0000 |
| H5 |
1.9458 |
0.0153 |
0.0000 |
|
1.4783 |
-1.2652 |
0.0000 |
| H6 |
1.7444 |
1.7468 |
0.0000 |
|
2.4625 |
0.1735 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6522 |
1.3487 |
1.0973 |
2.0450 |
2.0634 |
| S2 |
1.6522 |
| 2.6751 |
2.4134 |
2.8491 |
3.5946 |
| N3 |
1.3487 |
2.6751 |
| 2.0416 |
1.0117 |
1.0095 |
| H4 |
1.0973 |
2.4134 |
2.0416 |
| 2.9558 |
2.3044 |
| H5 |
2.0450 |
2.8491 |
1.0117 |
2.9558 |
| 1.7432 |
| H6 |
2.0634 |
3.5946 |
1.0095 |
2.3044 |
1.7432 |
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Maximum atom distance is 3.5946Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
125.814 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.397 |
|
C1 |
N3 |
H6 |
121.422 |
|
S2 |
C1 |
H4 |
121.427 |
|
H5 |
N3 |
H6 |
119.181 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.