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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6374 |
0.0000 |
|
-0.4257 |
-0.4744 |
0.0000 |
| S2 |
-0.7644 |
-0.8155 |
0.0000 |
|
1.1136 |
0.0965 |
0.0000 |
| N3 |
1.3101 |
0.8368 |
0.0000 |
|
-1.5340 |
0.2521 |
0.0000 |
| H4 |
-0.5674 |
1.5594 |
0.0000 |
|
-0.6191 |
-1.5396 |
0.0000 |
| H5 |
1.9279 |
0.0567 |
0.0000 |
|
-1.4727 |
1.2454 |
0.0000 |
| H6 |
1.6991 |
1.7508 |
0.0000 |
|
-2.4339 |
-0.1683 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6417 |
1.3252 |
1.0827 |
2.0134 |
2.0315 |
| S2 |
1.6417 |
| 2.6521 |
2.3831 |
2.8300 |
3.5574 |
| N3 |
1.3252 |
2.6521 |
| 2.0118 |
0.9951 |
0.9933 |
| H4 |
1.0827 |
2.3831 |
2.0118 |
| 2.9129 |
2.2746 |
| H5 |
2.0134 |
2.8300 |
0.9951 |
2.9129 |
| 1.7095 |
| H6 |
2.0315 |
3.5574 |
0.9933 |
2.2746 |
1.7095 |
|
Maximum atom distance is 3.5574Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.406 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.717 |
|
C1 |
N3 |
H6 |
121.715 |
|
S2 |
C1 |
H4 |
120.643 |
|
H5 |
N3 |
H6 |
118.567 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.