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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/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 |
0.6374 |
0.0000 |
|
-0.4190 |
-0.4803 |
0.0000 |
S2 |
-0.7741 |
-0.8040 |
0.0000 |
|
1.1118 |
0.0970 |
0.0000 |
N3 |
1.3246 |
0.8163 |
0.0000 |
|
-1.5348 |
0.2556 |
0.0000 |
H4 |
-0.5516 |
1.5803 |
0.0000 |
|
-0.6231 |
-1.5534 |
0.0000 |
H5 |
1.9305 |
0.0116 |
0.0000 |
|
-1.4624 |
1.2603 |
0.0000 |
H6 |
1.7344 |
1.7336 |
0.0000 |
|
-2.4466 |
-0.1663 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
C1 |
| 1.6361 |
1.3366 |
1.0923 |
2.0295 |
2.0517 |
S2 |
1.6361 |
| 2.6513 |
2.3946 |
2.8249 |
3.5681 |
N3 |
1.3366 |
2.6513 |
| 2.0257 |
1.0073 |
1.0047 |
H4 |
1.0923 |
2.3946 |
2.0257 |
| 2.9363 |
2.2911 |
H5 |
2.0295 |
2.8249 |
1.0073 |
2.9363 |
| 1.7331 |
H6 |
2.0517 |
3.5681 |
1.0047 |
2.2911 |
1.7331 |
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Maximum atom distance is 3.5681Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
N3 |
125.927 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.292 |
|
C1 |
N3 |
H6 |
121.764 |
S2 |
C1 |
H4 |
121.435 |
|
H5 |
N3 |
H6 |
118.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.