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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=
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2507 |
1.0263 |
0.0000 |
|
1.5801 |
0.3475 |
0.0000 |
| C2 |
0.0000 |
0.7704 |
0.0000 |
|
0.6052 |
-0.4767 |
0.0000 |
| S3 |
-0.6217 |
-0.8704 |
0.0000 |
|
-1.0684 |
0.0503 |
0.0000 |
| H4 |
1.3936 |
2.0353 |
0.0000 |
|
2.4612 |
-0.1646 |
0.0000 |
| H5 |
-0.8046 |
1.5133 |
0.0000 |
|
0.6909 |
-1.5685 |
0.0000 |
| H6 |
0.6022 |
-1.4281 |
0.0000 |
|
-0.7493 |
1.3567 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2766 |
2.6652 |
1.0191 |
2.1123 |
2.5386 |
| C2 |
1.2766 |
| 1.7547 |
1.8821 |
1.0951 |
2.2795 |
| S3 |
2.6652 |
1.7547 |
| 3.5362 |
2.3908 |
1.3449 |
| H4 |
1.0191 |
1.8821 |
3.5362 |
| 2.2594 |
3.5527 |
| H5 |
2.1123 |
1.0951 |
2.3908 |
2.2594 |
| 3.2605 |
| H6 |
2.5386 |
2.2795 |
1.3449 |
3.5527 |
3.2605 |
|
Maximum atom distance is 3.5527Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
122.308 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
125.726 |
|
C2 |
N1 |
H4 |
109.619 |
|
C2 |
S3 |
H6 |
93.749 |
|
S3 |
C2 |
H5 |
111.965 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.