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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/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.2289 |
1.0523 |
0.0000 |
|
0.0896 |
1.6154 |
0.0000 |
C2 |
0.0000 |
0.7715 |
0.0000 |
|
0.6129 |
0.4686 |
0.0000 |
S3 |
-0.6103 |
-0.8813 |
0.0000 |
|
-0.3295 |
-1.0201 |
0.0000 |
H4 |
1.3698 |
2.0608 |
0.0000 |
|
0.8053 |
2.3398 |
0.0000 |
H5 |
-0.8233 |
1.4939 |
0.0000 |
|
1.6869 |
0.2532 |
0.0000 |
H6 |
0.6154 |
-1.4485 |
0.0000 |
|
-1.5245 |
-0.3909 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 |
|
1.2606 |
2.6686 |
1.0183 |
2.0992 |
2.5750 |
C2 |
1.2606 |
| 1.7619 |
1.8811 |
1.0953 |
2.3038 |
S3 |
2.6686 |
1.7619 |
| 3.5464 |
2.3848 |
1.3505 |
H4 |
1.0183 |
1.8811 |
3.5464 |
| 2.2651 |
3.5895 |
H5 |
2.0992 |
1.0953 |
2.3848 |
2.2651 |
| 3.2754 |
H6 |
2.5750 |
2.3038 |
1.3505 |
3.5895 |
3.2754 |
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Maximum atom distance is 3.5895Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
123.135 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
125.864 |
|
C2 |
N1 |
H4 |
110.820 |
C2 |
S3 |
H6 |
94.569 |
|
S3 |
C2 |
H5 |
111.001 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.