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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=
PBEPBEultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2425 |
1.0586 |
0.0000 |
|
1.5954 |
0.3453 |
0.0000 |
| C2 |
0.0000 |
0.7767 |
0.0000 |
|
0.6174 |
-0.4713 |
0.0000 |
| S3 |
-0.6165 |
-0.8870 |
0.0000 |
|
-1.0792 |
0.0481 |
0.0000 |
| H4 |
1.3795 |
2.0780 |
0.0000 |
|
2.4888 |
-0.1643 |
0.0000 |
| H5 |
-0.8354 |
1.4978 |
0.0000 |
|
0.6836 |
-1.5729 |
0.0000 |
| H6 |
0.6229 |
-1.4542 |
0.0000 |
|
-0.7779 |
1.3775 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2741 |
2.6910 |
1.0286 |
2.1239 |
2.5880 |
| C2 |
1.2741 |
| 1.7743 |
1.8964 |
1.1036 |
2.3162 |
| S3 |
2.6910 |
1.7743 |
| 3.5743 |
2.3948 |
1.3630 |
| H4 |
1.0286 |
1.8964 |
3.5743 |
| 2.2897 |
3.6123 |
| H5 |
2.1239 |
1.1036 |
2.3948 |
2.2897 |
| 3.2925 |
| H6 |
2.5880 |
2.3162 |
1.3630 |
3.6123 |
3.2925 |
|
Maximum atom distance is 3.6123Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
123.114 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
126.422 |
|
C2 |
N1 |
H4 |
110.435 |
|
C2 |
S3 |
H6 |
94.254 |
|
S3 |
C2 |
H5 |
110.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.