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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
wB97X-D/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6629 |
0.0000 |
|
0.4421 |
0.4940 |
0.0000 |
S2 |
-0.7827 |
-0.8344 |
0.0000 |
|
-1.1397 |
-0.0997 |
0.0000 |
N3 |
1.3414 |
0.8512 |
0.0000 |
|
1.5672 |
-0.2604 |
0.0000 |
H4 |
-0.5705 |
1.5909 |
0.0000 |
|
0.6359 |
1.5659 |
0.0000 |
H5 |
1.9562 |
0.0488 |
0.0000 |
|
1.4902 |
-1.2683 |
0.0000 |
H6 |
1.7476 |
1.7747 |
0.0000 |
|
2.4858 |
0.1568 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
C1 |
| 1.6896 |
1.3546 |
1.0893 |
2.0504 |
2.0713 |
S2 |
1.6896 |
| 2.7116 |
2.4346 |
2.8778 |
3.6345 |
N3 |
1.3546 |
2.7116 |
| 2.0500 |
1.0108 |
1.0089 |
H4 |
1.0893 |
2.4346 |
2.0500 |
| 2.9601 |
2.3254 |
H5 |
2.0504 |
2.8778 |
1.0108 |
2.9601 |
| 1.7384 |
H6 |
2.0713 |
3.6345 |
1.0089 |
2.3254 |
1.7384 |
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Maximum atom distance is 3.6345Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
N3 |
125.586 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.474 |
|
C1 |
N3 |
H6 |
121.732 |
S2 |
C1 |
H4 |
120.821 |
|
H5 |
N3 |
H6 |
118.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.