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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=
B3PW91/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.2333 |
1.0486 |
0.0000 |
|
0.0897 |
1.6163 |
0.0000 |
C2 |
0.0000 |
0.7737 |
0.0000 |
|
0.6163 |
0.4677 |
0.0000 |
S3 |
-0.6125 |
-0.8807 |
0.0000 |
|
-0.3312 |
-1.0203 |
0.0000 |
H4 |
1.3762 |
2.0583 |
0.0000 |
|
0.8076 |
2.3406 |
0.0000 |
H5 |
-0.8239 |
1.4975 |
0.0000 |
|
1.6909 |
0.2490 |
0.0000 |
H6 |
0.6145 |
-1.4473 |
0.0000 |
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-1.5243 |
-0.3854 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 |
|
1.2635 |
2.6700 |
1.0197 |
2.1056 |
2.5714 |
C2 |
1.2635 |
| 1.7641 |
1.8826 |
1.0966 |
2.3044 |
S3 |
2.6700 |
1.7641 |
| 3.5485 |
2.3875 |
1.3515 |
H4 |
1.0197 |
1.8826 |
3.5485 |
| 2.2705 |
3.5873 |
H5 |
2.1056 |
1.0966 |
2.3875 |
2.2705 |
| 3.2772 |
H6 |
2.5714 |
2.3044 |
1.3515 |
3.5873 |
3.2772 |
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Maximum atom distance is 3.5873Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
122.880 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
126.138 |
|
C2 |
N1 |
H4 |
110.621 |
C2 |
S3 |
H6 |
94.470 |
|
S3 |
C2 |
H5 |
110.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.