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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
mPW1PW91/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 |
0.6417 |
0.0000 |
|
-0.4209 |
-0.4844 |
0.0000 |
| S2 |
-0.7753 |
-0.8087 |
0.0000 |
|
1.1157 |
0.1020 |
0.0000 |
| N3 |
1.3275 |
0.8209 |
0.0000 |
|
-1.5405 |
0.2510 |
0.0000 |
| H4 |
-0.5585 |
1.5862 |
0.0000 |
|
-0.6188 |
-1.5636 |
0.0000 |
| H5 |
1.9352 |
0.0145 |
0.0000 |
|
-1.4703 |
1.2584 |
0.0000 |
| H6 |
1.7352 |
1.7425 |
0.0000 |
|
-2.4527 |
-0.1772 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6446 |
1.3395 |
1.0973 |
2.0343 |
2.0550 |
| S2 |
1.6446 |
| 2.6603 |
2.4047 |
2.8328 |
3.5793 |
| N3 |
1.3395 |
2.6603 |
| 2.0353 |
1.0098 |
1.0077 |
| H4 |
1.0973 |
2.4047 |
2.0353 |
| 2.9477 |
2.2990 |
| H5 |
2.0343 |
2.8328 |
1.0098 |
2.9477 |
| 1.7395 |
| H6 |
2.0550 |
3.5793 |
1.0077 |
2.2990 |
1.7395 |
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Maximum atom distance is 3.5793Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
125.816 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.312 |
|
C1 |
N3 |
H6 |
121.557 |
|
S2 |
C1 |
H4 |
121.279 |
|
H5 |
N3 |
H6 |
119.131 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.