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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
QCISD(T)=FULL/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6381 |
0.0000 |
|
0.4163 |
0.4836 |
0.0000 |
| S2 |
-0.7787 |
-0.8020 |
0.0000 |
|
-1.1134 |
-0.0998 |
0.0000 |
| N3 |
1.3329 |
0.8127 |
0.0000 |
|
1.5403 |
-0.2537 |
0.0000 |
| H4 |
-0.5437 |
1.5798 |
0.0000 |
|
0.6187 |
1.5519 |
0.0000 |
| H5 |
1.9329 |
0.0061 |
0.0000 |
|
1.4688 |
-1.2565 |
0.0000 |
| H6 |
1.7403 |
1.7291 |
0.0000 |
|
2.4470 |
0.1750 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6372 |
1.3443 |
1.0873 |
2.0336 |
2.0540 |
| S2 |
1.6372 |
| 2.6582 |
2.3934 |
2.8295 |
3.5710 |
| N3 |
1.3443 |
2.6582 |
| 2.0273 |
1.0053 |
1.0029 |
| H4 |
1.0873 |
2.3934 |
2.0273 |
| 2.9343 |
2.2888 |
| H5 |
2.0336 |
2.8295 |
1.0053 |
2.9343 |
| 1.7337 |
| H6 |
2.0540 |
3.5710 |
1.0029 |
2.2888 |
1.7337 |
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Maximum atom distance is 3.5710Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
125.865 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.183 |
|
C1 |
N3 |
H6 |
121.431 |
|
S2 |
C1 |
H4 |
121.600 |
|
H5 |
N3 |
H6 |
119.386 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.