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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=
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.2379 |
1.0446 |
0.0000 |
|
0.0756 |
1.6180 |
0.0000 |
C2 |
0.0000 |
0.7688 |
0.0000 |
|
0.6101 |
0.4678 |
0.0000 |
S3 |
-0.6145 |
-0.8768 |
0.0000 |
|
-0.3218 |
-1.0212 |
0.0000 |
H4 |
1.3812 |
2.0534 |
0.0000 |
|
0.7890 |
2.3456 |
0.0000 |
H5 |
-0.8162 |
1.4991 |
0.0000 |
|
1.6862 |
0.2646 |
0.0000 |
H6 |
0.6023 |
-1.4490 |
0.0000 |
|
-1.5164 |
-0.4038 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
H5 |
H6 |
N1 |
|
1.2683 |
2.6689 |
1.0190 |
2.1038 |
2.5733 |
C2 |
1.2683 |
| 1.7566 |
1.8863 |
1.0952 |
2.2981 |
S3 |
2.6689 |
1.7566 |
| 3.5453 |
2.3844 |
1.3447 |
H4 |
1.0190 |
1.8863 |
3.5453 |
| 2.2662 |
3.5880 |
H5 |
2.1038 |
1.0952 |
2.3844 |
2.2662 |
| 3.2716 |
H6 |
2.5733 |
2.2981 |
1.3447 |
3.5880 |
3.2716 |
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Maximum atom distance is 3.5880Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
123.038 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
125.618 |
|
C2 |
N1 |
H4 |
110.643 |
C2 |
S3 |
H6 |
94.707 |
|
S3 |
C2 |
H5 |
111.344 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.