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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
PBEPBE/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6427 |
0.0000 |
|
-0.3912 |
-0.5100 |
0.0000 |
S2 |
-0.7797 |
-0.8143 |
0.0000 |
|
1.1143 |
0.1715 |
0.0000 |
N3 |
1.3347 |
0.8290 |
0.0000 |
|
-1.5635 |
0.1545 |
0.0000 |
H4 |
-0.5595 |
1.5909 |
0.0000 |
|
-0.5243 |
-1.6028 |
0.0000 |
H5 |
1.9503 |
0.0187 |
0.0000 |
|
-1.5589 |
1.1721 |
0.0000 |
H6 |
1.7421 |
1.7592 |
0.0000 |
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-2.4530 |
-0.3355 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
H4 |
H5 |
H6 |
C1 |
| 1.6525 |
1.3476 |
1.1009 |
2.0477 |
2.0691 |
S2 |
1.6525 |
| 2.6778 |
2.4152 |
2.8543 |
3.6031 |
N3 |
1.3476 |
2.6778 |
| 2.0416 |
1.0176 |
1.0155 |
H4 |
1.1009 |
2.4152 |
2.0416 |
| 2.9615 |
2.3077 |
H5 |
2.0477 |
2.8543 |
1.0176 |
2.9615 |
| 1.7528 |
H6 |
2.0691 |
3.6031 |
1.0155 |
2.3077 |
1.7528 |
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Maximum atom distance is 3.6031Å
between atoms S2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
N3 |
126.098 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.283 |
|
C1 |
N3 |
H6 |
121.599 |
S2 |
C1 |
H4 |
121.303 |
|
H5 |
N3 |
H6 |
119.118 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.