|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NHCHSH (Methanimidothioic acid)
1A' CS
1910171554
InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) INChIKey=
MP2=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2529 |
1.0295 |
0.0000 |
|
0.0638 |
1.6203 |
0.0000 |
| C2 |
0.0000 |
0.7704 |
0.0000 |
|
0.6140 |
0.4653 |
0.0000 |
| S3 |
-0.6211 |
-0.8715 |
0.0000 |
|
-0.3195 |
-1.0214 |
0.0000 |
| H4 |
1.3846 |
2.0409 |
0.0000 |
|
0.7903 |
2.3363 |
0.0000 |
| H5 |
-0.8060 |
1.5045 |
0.0000 |
|
1.6858 |
0.2664 |
0.0000 |
| H6 |
0.5881 |
-1.4299 |
0.0000 |
|
-1.4948 |
-0.3949 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2794 |
2.6694 |
1.0199 |
2.1129 |
2.5476 |
| C2 |
1.2794 |
| 1.7554 |
1.8792 |
1.0902 |
2.2775 |
| S3 |
2.6694 |
1.7554 |
| 3.5363 |
2.3832 |
1.3319 |
| H4 |
1.0199 |
1.8792 |
3.5363 |
| 2.2553 |
3.5610 |
| H5 |
2.1129 |
1.0902 |
2.3832 |
2.2553 |
| 3.2487 |
| H6 |
2.5476 |
2.2775 |
1.3319 |
3.5610 |
3.2487 |
|
Maximum atom distance is 3.5610Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
S3 |
122.406 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
125.986 |
|
C2 |
N1 |
H4 |
109.109 |
|
C2 |
S3 |
H6 |
94.065 |
|
S3 |
C2 |
H5 |
111.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.