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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/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6351 |
0.0000 |
|
0.4233 |
0.4734 |
0.0000 |
S2 |
-0.7622 |
-0.8121 |
0.0000 |
|
-1.1095 |
-0.0974 |
0.0000 |
N3 |
1.3072 |
0.8330 |
0.0000 |
|
1.5298 |
-0.2503 |
0.0000 |
H4 |
-0.5676 |
1.5524 |
0.0000 |
|
0.6116 |
1.5356 |
0.0000 |
H5 |
1.9217 |
0.0537 |
0.0000 |
|
1.4683 |
-1.2408 |
0.0000 |
H6 |
1.6907 |
1.7462 |
0.0000 |
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2.4242 |
0.1748 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
C1 |
| 1.6356 |
1.3222 |
1.0787 |
2.0077 |
2.0231 |
S2 |
1.6356 |
| 2.6437 |
2.3725 |
2.8201 |
3.5442 |
N3 |
1.3222 |
2.6437 |
| 2.0081 |
0.9924 |
0.9904 |
H4 |
1.0787 |
2.3725 |
2.0081 |
| 2.9056 |
2.2666 |
H5 |
2.0077 |
2.8201 |
0.9924 |
2.9056 |
| 1.7082 |
H6 |
2.0231 |
3.5442 |
0.9904 |
2.2666 |
1.7082 |
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Maximum atom distance is 3.5442Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
N3 |
126.386 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.641 |
|
C1 |
N3 |
H6 |
121.388 |
S2 |
C1 |
H4 |
120.477 |
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H5 |
N3 |
H6 |
118.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.