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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6343 |
0.0000 |
|
-0.4229 |
-0.4727 |
0.0000 |
| S2 |
-0.7624 |
-0.8118 |
0.0000 |
|
1.1094 |
0.0967 |
0.0000 |
| N3 |
1.3071 |
0.8327 |
0.0000 |
|
-1.5294 |
0.2509 |
0.0000 |
| H4 |
-0.5662 |
1.5551 |
0.0000 |
|
-0.6149 |
-1.5365 |
0.0000 |
| H5 |
1.9218 |
0.0523 |
0.0000 |
|
-1.4671 |
1.2424 |
0.0000 |
| H6 |
1.6925 |
1.7461 |
0.0000 |
|
-2.4256 |
-0.1728 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
| 1.6348 |
1.3221 |
1.0809 |
2.0080 |
2.0250 |
| S2 |
1.6348 |
| 2.6434 |
2.3750 |
2.8199 |
3.5453 |
| N3 |
1.3221 |
2.6434 |
| 2.0077 |
0.9935 |
0.9913 |
| H4 |
1.0809 |
2.3750 |
2.0077 |
| 2.9066 |
2.2667 |
| H5 |
2.0080 |
2.8199 |
0.9935 |
2.9066 |
| 1.7093 |
| H6 |
2.0250 |
3.5453 |
0.9913 |
2.2667 |
1.7093 |
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Maximum atom distance is 3.5453Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
N3 |
126.430 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.593 |
|
C1 |
N3 |
H6 |
121.510 |
|
S2 |
C1 |
H4 |
120.616 |
|
H5 |
N3 |
H6 |
118.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.