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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 NHCHSH (Methanimidothioic acid)
1A' CS
1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=
PBE1PBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.2288 |
1.0490 |
0.0000 |
|
1.5791 |
0.3415 |
0.0000 |
C2 |
0.0000 |
0.7669 |
0.0000 |
|
0.6100 |
-0.4648 |
0.0000 |
S3 |
-0.6096 |
-0.8778 |
0.0000 |
|
-1.0677 |
0.0472 |
0.0000 |
H4 |
1.3642 |
2.0576 |
0.0000 |
|
2.4634 |
-0.1621 |
0.0000 |
H5 |
-0.8219 |
1.4898 |
0.0000 |
|
0.6868 |
-1.5567 |
0.0000 |
H6 |
0.6106 |
-1.4471 |
0.0000 |
|
-0.7808 |
1.3628 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 |
|
1.2607 |
2.6631 |
1.0177 |
2.0975 |
2.5715 |
C2 |
1.2607 |
| 1.7541 |
1.8780 |
1.0946 |
2.2967 |
S3 |
2.6631 |
1.7541 |
| 3.5373 |
2.3771 |
1.3465 |
H4 |
1.0177 |
1.8780 |
3.5373 |
| 2.2586 |
3.5848 |
H5 |
2.0975 |
1.0946 |
2.3771 |
2.2586 |
| 3.2676 |
H6 |
2.5715 |
2.2967 |
1.3465 |
3.5848 |
3.2676 |
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Maximum atom distance is 3.5848Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
123.267 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
125.739 |
|
C2 |
N1 |
H4 |
110.577 |
C2 |
S3 |
H6 |
94.672 |
|
S3 |
C2 |
H5 |
110.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.