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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=
MP4/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2584 |
1.0366 |
0.0000 |
|
0.0405 |
1.6298 |
0.0000 |
| C2 |
0.0000 |
0.7766 |
0.0000 |
|
0.6115 |
0.4787 |
0.0000 |
| S3 |
-0.6245 |
-0.8778 |
0.0000 |
|
-0.3062 |
-1.0328 |
0.0000 |
| H4 |
1.3964 |
2.0557 |
0.0000 |
|
0.7579 |
2.3667 |
0.0000 |
| H5 |
-0.8134 |
1.5158 |
0.0000 |
|
1.6949 |
0.2939 |
0.0000 |
| H6 |
0.5998 |
-1.4427 |
0.0000 |
|
-1.5057 |
-0.4170 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2850 |
2.6851 |
1.0284 |
2.1264 |
2.5652 |
| C2 |
1.2850 |
| 1.7683 |
1.8937 |
1.0991 |
2.2988 |
| S3 |
2.6851 |
1.7683 |
| 3.5622 |
2.4010 |
1.3483 |
| H4 |
1.0284 |
1.8937 |
3.5622 |
| 2.2748 |
3.5879 |
| H5 |
2.1264 |
1.0991 |
2.4010 |
2.2748 |
| 3.2786 |
| H6 |
2.5652 |
2.2988 |
1.3483 |
3.5879 |
3.2786 |
|
Maximum atom distance is 3.5879Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
122.355 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
126.060 |
|
C2 |
N1 |
H4 |
109.388 |
|
C2 |
S3 |
H6 |
94.089 |
|
S3 |
C2 |
H5 |
111.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.